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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	-191.853013
Energy at 298.15K
HF Energy	-191.594472
Nuclear repulsion energy	103.310360

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'	3254	3254	3.44	63.16	0.53	0.69
2	A'	3201	3201	0.88	96.09	0.28	0.43
3	A'	3159	3159	4.20	80.82	0.09	0.16
4	A'	2917	2917	82.76	104.08	0.28	0.43
5	A'	1758	1758	238.71	89.70	0.35	0.52
6	A'	1673	1673	2.72	33.70	0.09	0.17
7	A'	1465	1465	10.63	5.74	0.47	0.64
8	A'	1397	1397	5.35	22.00	0.29	0.44
9	A'	1306	1306	2.67	11.04	0.16	0.27
10	A'	1182	1182	39.49	13.23	0.61	0.76
11	A'	929	929	20.07	1.43	0.00	0.01
12	A'	574	574	4.22	6.23	0.17	0.29
13	A'	323	323	10.49	0.99	0.32	0.48
14	A"	1042	1042	13.36	0.27	0.75	0.86
15	A"	1032	1032	3.44	2.22	0.75	0.86
16	A"	1003	1003	39.50	2.83	0.75	0.86
17	A"	619	619	10.34	0.63	0.75	0.86
18	A"	167	167	4.68	0.46	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.150	-0.741
C2	0.000	0.720
C3	1.211	1.278
O4	-1.214	-1.318
H5	0.802	-1.306
H6	-0.910	1.305
H7	1.351	2.348
H8	2.102	0.664

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4686	2.4348	1.2106	1.1068	2.1826	3.4348	2.6544
C2	1.4686		1.3333	2.3721	2.1788	1.0815	2.1161	2.1028
C3	2.4348	1.3333		3.5525	2.6162	2.1205	1.0794	1.0822
O4	1.2106	2.3721	3.5525		2.0162	2.6407	4.4747	3.8635
H5	1.1068	2.1788	2.6162	2.0162		3.1220	3.6953	2.3604
H6	2.1826	1.0815	2.1205	2.6407	3.1220		2.4899	3.0790
H7	3.4348	2.1161	1.0794	4.4747	3.6953	2.4899		1.8439
H8	2.6544	2.1028	1.0822	3.8635	2.3604	3.0790	1.8439

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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	120.607	C1	C2	H6	116.905
C2	C1	O4	124.315	C2	C1	H5	114.832
C2	C3	H7	122.229	C2	C3	H8	120.690
C3	C2	H6	122.488	O4	C1	H5	120.853
H7	C3	H8	117.081

	hartrees
Energy at 0K	-191.849353
Energy at 298.15K
HF Energy	-191.590674
Nuclear repulsion energy	104.783806

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'	3264	3264	1.11	52.31	0.62	0.76
2	A'	3189	3189	9.39	128.47	0.21	0.35
3	A'	3167	3167	4.23	57.95	0.12	0.22
4	A'	2941	2941	126.16	167.34	0.29	0.46
5	A'	1763	1763	102.69	17.87	0.61	0.76
6	A'	1664	1664	70.31	67.45	0.14	0.24
7	A'	1447	1447	43.35	7.42	0.50	0.66
8	A'	1434	1434	0.88	9.78	0.13	0.24
9	A'	1321	1321	2.58	20.20	0.26	0.41
10	A'	1077	1077	3.86	3.60	0.69	0.82
11	A'	938	938	61.93	6.27	0.08	0.15
12	A'	685	685	12.05	0.77	0.74	0.85
13	A'	286	286	6.85	3.39	0.33	0.50
14	A"	1041	1041	6.20	3.76	0.75	0.86
15	A"	1031	1031	31.86	0.82	0.75	0.86
16	A"	1018	1018	10.92	1.29	0.75	0.86
17	A"	562	562	10.15	0.70	0.75	0.86
18	A"	145	145	6.42	0.19	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.885	-0.292
C2	0.000	0.894
C3	1.328	0.779
O4	-0.496	-1.439
H5	-1.968	-0.075
H6	-0.482	1.863
H7	1.972	1.644
H8	1.787	-0.200

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4800	2.4587	1.2110	1.1043	2.1926	3.4523	2.6743
C2	1.4800		1.3327	2.3846	2.1934	1.0822	2.1105	2.0951
C3	2.4587	1.3327		2.8710	3.4045	2.1092	1.0794	1.0809
O4	1.2110	2.3846	2.8710		2.0072	3.3017	3.9494	2.5976
H5	1.1043	2.1934	3.4045	2.0072		2.4420	4.2992	3.7574
H6	2.1926	1.0822	2.1092	3.3017	2.4420		2.4638	3.0662
H7	3.4523	2.1105	1.0794	3.9494	4.2992	2.4638		1.8532
H8	2.6743	2.0951	1.0809	2.5976	3.7574	3.0662	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.799	C1	C2	H6	116.830
C2	C1	O4	124.480	C2	C1	H5	115.385
C2	C3	H7	121.736	C2	C3	H8	120.109
C3	C2	H6	121.371	O4	C1	H5	120.135
H7	C3	H8	118.155

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)