Journal of Atomic and Molecular Physics / 2012 / Article / Tab 7 / Research Article
Millimeter-Wave Rotational Spectra of trans -Acrolein (Propenal) (CH2 CHCOH): A DC Discharge Product of Allyl Alcohol (CH2 CHCH2 OH) Vapor and DFT Calculation Table 7 Comparison of the molecular bond angles of trans -propenal calculated by various methods and basis sets with the experimental values.
Models Basis sets Bond angles between H2–C1–H3 H2–C1–C4 H3–C1–C4 C1–C4–H5 C1–C4–H6 H5–C4–C6 C4–C6–H7 C4–C6–O8 H7–C6–O8 6-31+g(d,p) 116.799 121.067 122.133 122.342 121.089 116.569 115.154 124.162 120.684 B3LYP 6-31++g(d,2p) 116.834 121.043 122.123 122.314 121.153 116.533 115.123 124.165 120.712 6-311++g(d,2p) 116.849 120.973 122.177 122.347 121.069 116.583 114.830 124.348 120.822 6-31g 116.488 121.219 122.22 122.091 121.314 116.596 115.381 123.994 120.626 B3PW91 6-31++g(d,2p) 116.699 121.104 122.196 122.363 120.926 116.711 115.126 124.248 120.625 6-311+g(d,2p) 116.922 120.852 122.226 122.414 120.821 116.766 114.689 124.414 120.897 6-31g 116.516 121.201 122.284 122.146 121.259 116.594 115.443 123.945 120.612 MPW1PW91 6-31++g(d,2p) 116.938 120.930 122.131 122.419 120.864 116.717 115.023 124.176 120.800 6-311++g(d,2p) 116.964 120.807 122.227 122.491 120.714 116.794 114.691 124.394 120.914 6-311g 116.573 121.132 122.295 122.136 121.724 116.139 115.404 123.451 120.604 PBEPBE 6-31++g(d,2p) 116.976 120.764 122.260 122.329 120.985 116.685 114.796 124.334 120.870 6-311++g(d,2p) 116.998 120.664 122.337 122.394 120.846 116.762 114.486 124.549 120.964 Expt.q 118.0 119.8 122.2 122.4 120.3 117.3 114.7 123.9 121.3
q Ref. [13 ].