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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	-190.085755
Energy at 298.15K
HF Energy	-189.685212
Nuclear repulsion energy	101.609373

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'	3266	3096	7.60	56.02	0.45	0.62
2	A'	3217	3049	1.23	76.74	0.36	0.53
3	A'	3168	3003	4.39	58.41	0.11	0.19
4	A'	2927	2775	103.54	78.84	0.25	0.40
5	A'	1678	1591	7.36	9.25	0.37	0.54
6	A'	1615	1531	51.08	12.98	0.56	0.72
7	A'	1509	1431	3.52	5.19	0.42	0.60
8	A'	1448	1372	0.58	12.68	0.54	0.70
9	A'	1340	1270	1.40	8.30	0.38	0.55
10	A'	1174	1113	18.70	8.83	0.67	0.80
11	A'	933	884	33.26	0.81	0.22	0.36
12	A'	562	533	2.82	4.93	0.34	0.51
13	A'	323	306	7.24	0.14	0.33	0.50
14	A"	1053	998	15.46	2.80	0.75	0.86
15	A"	1037	983	13.41	4.18	0.75	0.86
16	A"	1001	949	41.58	0.12	0.75	0.86
17	A"	618	586	12.99	6.82	0.75	0.86
18	A"	174	165	2.88	1.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.141	-0.747
C2	0.000	0.735
C3	1.217	1.306
O4	-1.232	-1.360
H5	0.832	-1.279
H6	-0.915	1.320
H7	1.356	2.382
H8	2.122	0.701

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4885	2.4615	1.2517	1.1081	2.2077	3.4684	2.6865
C2	1.4885		1.3445	2.4303	2.1782	1.0861	2.1335	2.1224
C3	2.4615	1.3445		3.6203	2.6131	2.1316	1.0846	1.0887
O4	1.2517	2.4303	3.6203		2.0654	2.6994	4.5497	3.9368
H5	1.1081	2.1782	2.6131	2.0654		3.1312	3.6975	2.3629
H6	2.2077	1.0861	2.1316	2.6994	3.1312		2.5064	3.0992
H7	3.4684	2.1335	1.0846	4.5497	3.6975	2.5064		1.8470
H8	2.6865	2.1224	1.0887	3.9368	2.3629	3.0992	1.8470

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/3-21G*

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	120.573	C1	C2	H6	117.220
C2	C1	O4	124.747	C2	C1	H5	113.230
C2	C3	H7	122.519	C2	C3	H8	121.085
C3	C2	H6	122.207	O4	C1	H5	122.023
H7	C3	H8	116.396

	hartrees
Energy at 0K	-190.085753
Energy at 298.15K
HF Energy	-189.685385
Nuclear repulsion energy	103.501089

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'	3277	3107	4.20	48.93	0.52	0.68
2	A'	3214	3046	6.45	88.38	0.29	0.45
3	A'	3179	3014	3.04	49.05	0.11	0.20
4	A'	2993	2837	133.80	127.10	0.31	0.47
5	A'	1688	1600	2.02	5.23	0.20	0.34
6	A'	1597	1514	33.91	15.03	0.40	0.57
7	A'	1508	1430	24.31	8.97	0.24	0.39
8	A'	1459	1383	7.56	10.97	0.63	0.78
9	A'	1364	1293	1.45	10.39	0.47	0.64
10	A'	1116	1058	7.24	5.12	0.74	0.85
11	A'	915	868	56.42	3.16	0.17	0.29
12	A'	702	666	3.08	1.63	0.49	0.66
13	A'	297	282	8.96	1.89	0.52	0.69
14	A"	1052	997	1.20	9.49	0.75	0.86
15	A"	1046	992	43.96	0.60	0.75	0.86
16	A"	1013	960	16.71	0.04	0.75	0.86
17	A"	591	560	14.53	8.63	0.75	0.86
18	A"	222	210	5.88	1.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.902	-0.271
C2	0.000	0.923
C3	1.333	0.754
O4	-0.490	-1.455
H5	-1.979	-0.036
H6	-0.464	1.906
H7	2.034	1.581
H8	1.742	-0.253

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4963	2.4587	1.2543	1.1020	2.2197	3.4711	2.6438
C2	1.4963		1.3436	2.4283	2.1989	1.0863	2.1376	2.1020
C3	2.4587	1.3436		2.8641	3.4046	2.1342	1.0841	1.0875
O4	1.2543	2.4283	2.8641		2.0572	3.3607	3.9482	2.5343
H5	1.1020	2.1989	3.4046	2.0572		2.4622	4.3261	3.7268
H6	2.2197	1.0863	2.1342	3.3607	2.4622		2.5188	3.0865
H7	3.4711	2.1376	1.0841	3.9482	4.3261	2.5188		1.8580
H8	2.6438	2.1020	1.0875	2.5343	3.7268	3.0865	1.8580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.846	C1	C2	H6	117.633
C2	C1	O4	123.732	C2	C1	H5	114.769
C2	C3	H7	123.047	C2	C3	H8	119.306
C3	C2	H6	122.521	O4	C1	H5	121.499
H7	C3	H8	117.647

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)