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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-191.436745
Energy at 298.15K
HF Energy	-190.826698
Nuclear repulsion energy	102.989234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3298	3126	4.47	58.29	0.54	0.70
2	A'	3239	3071	0.94	94.19	0.27	0.43
3	A'	3194	3028	3.39	80.57	0.12	0.21
4	A'	2963	2808	91.00	104.98	0.26	0.41
5	A'	1745	1654	143.17	69.16	0.34	0.51
6	A'	1676	1589	7.27	6.65	0.08	0.15
7	A'	1479	1402	9.14	3.39	0.60	0.75
8	A'	1419	1345	3.45	20.03	0.35	0.51
9	A'	1312	1244	2.84	7.68	0.21	0.34
10	A'	1190	1128	33.80	12.16	0.61	0.76
11	A'	933	884	19.59	0.80	0.04	0.07
12	A'	576	546	3.78	4.96	0.31	0.47
13	A'	323	306	9.80	0.37	0.29	0.45
14	A"	1019	966	9.20	2.17	0.75	0.86
15	A"	989	938	31.22	1.39	0.75	0.86
16	A"	885	839	25.94	1.06	0.75	0.86
17	A"	569	539	9.85	1.96	0.75	0.86
18	A"	142	135	4.31	0.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.149	-0.741
C2	0.000	0.723
C3	1.217	1.277
O4	-1.221	-1.321
H5	0.803	-1.307
H6	-0.909	1.313
H7	1.358	2.349
H8	2.107	0.659

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4716	2.4372	1.2185	1.1072	2.1900	3.4382	2.6550
C2	1.4716		1.3372	2.3801	2.1825	1.0833	2.1189	2.1078
C3	2.4372	1.3372		3.5624	2.6168	2.1255	1.0809	1.0838
O4	1.2185	2.3801	3.5624		2.0243	2.6515	4.4852	3.8720
H5	1.1072	2.1825	2.6168	2.0243		3.1290	3.6974	2.3586
H6	2.1900	1.0833	2.1255	2.6515	3.1290		2.4925	3.0854
H7	3.4382	2.1189	1.0809	4.4852	3.6974	2.4925		1.8482
H8	2.6550	2.1078	1.0838	3.8720	2.3586	3.0854	1.8482

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.310	C1	C2	H6	117.197
C2	C1	O4	124.173	C2	C1	H5	114.892
C2	C3	H7	122.037	C2	C3	H8	120.710
C3	C2	H6	122.493	O4	C1	H5	120.935
H7	C3	H8	117.253

	hartrees
Energy at 0K	-191.433574
Energy at 298.15K
HF Energy	-190.823692
Nuclear repulsion energy	104.516929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3308	3135	1.68	48.61	0.62	0.76
2	A'	3230	3062	8.83	119.35	0.23	0.37
3	A'	3202	3036	2.94	61.44	0.14	0.25
4	A'	2995	2839	127.32	164.82	0.29	0.45
5	A'	1747	1656	64.64	11.57	0.52	0.69
6	A'	1678	1591	49.95	44.35	0.17	0.29
7	A'	1460	1384	34.96	7.78	0.65	0.78
8	A'	1458	1382	0.16	10.96	0.20	0.34
9	A'	1324	1255	1.37	13.27	0.33	0.50
10	A'	1079	1022	3.12	3.62	0.75	0.86
11	A'	944	895	58.19	3.46	0.18	0.31
12	A'	687	651	9.67	1.47	0.60	0.75
13	A'	292	277	6.42	3.15	0.48	0.65
14	A"	1010	957	16.99	1.45	0.75	0.86
15	A"	983	931	26.00	4.07	0.75	0.86
16	A"	863	818	17.59	1.68	0.75	0.86
17	A"	505	479	8.73	3.36	0.75	0.86
18	A"	91	86	6.02	0.12	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.890	-0.287
C2	0.000	0.899
C3	1.330	0.772
O4	-0.495	-1.441
H5	-1.972	-0.071
H6	-0.474	1.873
H7	1.981	1.635
H8	1.783	-0.211

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4828	2.4603	1.2190	1.1039	2.2000	3.4551	2.6740
C2	1.4828		1.3365	2.3910	2.1978	1.0837	2.1133	2.1002
C3	2.4603	1.3365		2.8685	3.4087	2.1141	1.0808	1.0824
O4	1.2190	2.3910	2.8685		2.0146	3.3137	3.9485	2.5885
H5	1.1039	2.1978	3.4087	2.0146		2.4541	4.3056	3.7580
H6	2.2000	1.0837	2.1141	3.3137	2.4541		2.4665	3.0724
H7	3.4551	2.1133	1.0808	3.9485	4.3056	2.4665		1.8572
H8	2.6740	2.1002	1.0824	2.5885	3.7580	3.0724	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.448	C1	C2	H6	117.159
C2	C1	O4	124.211	C2	C1	H5	115.571
C2	C3	H7	121.547	C2	C3	H8	120.146
C3	C2	H6	121.394	O4	C1	H5	120.217
H7	C3	H8	118.307

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)