Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH₂CHCOH): A DC Discharge Product of Allyl Alcohol (CH₂CHCH₂OH) 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

^qRef. [13].