Table 7: Comparison of the molecular bond angles of trans-propenal calculated by various methods and basis sets with the experimental values.

ModelsBasis setsBond angles between
H2–C1–H3H2–C1–C4H3–C1–C4C1–C4–H5C1–C4–H6H5–C4–C6C4–C6–H7C4–C6–O8H7–C6–O8

6-31+g(d,p)116.799121.067122.133122.342121.089116.569115.154124.162120.684
B3LYP6-31++g(d,2p)116.834121.043122.123122.314121.153116.533115.123124.165120.712
6-311++g(d,2p)
116.849
120.973
122.177
122.347
121.069
116.583
114.830
124.348
120.822

6-31g116.488121.219122.22122.091121.314116.596115.381123.994120.626
B3PW916-31++g(d,2p)116.699121.104122.196122.363120.926116.711115.126124.248120.625
6-311+g(d,2p)
116.922
120.852
122.226
122.414
120.821
116.766
114.689
124.414
120.897

6-31g116.516121.201122.284122.146121.259116.594115.443123.945120.612
MPW1PW916-31++g(d,2p)116.938120.930122.131122.419120.864116.717115.023124.176120.800
6-311++g(d,2p)
116.964
120.807
122.227
122.491
120.714
116.794
114.691
124.394
120.914

6-311g116.573121.132122.295122.136121.724116.139115.404123.451120.604
PBEPBE6-31++g(d,2p)116.976120.764122.260122.329120.985116.685114.796124.334120.870
6-311++g(d,2p)116.998120.664122.337122.394120.846116.762114.486124.549120.964

Expt.q118.0119.8122.2122.4120.3117.3114.7123.9121.3

qRef. [13].