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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	-191.645712
Energy at 298.15K
HF Energy	-190.841496
Nuclear repulsion energy	103.371688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3264	4.22
2	A'	3220	3220	0.65
3	A'	3171	3171	3.84
4	A'	2962	2962	72.38
5	A'	1819	1819	200.17
6	A'	1704	1704	3.76
7	A'	1483	1483	9.55
8	A'	1415	1415	4.31
9	A'	1318	1318	2.37
10	A'	1193	1193	35.17
11	A'	934	934	18.00
12	A'	576	576	4.39
13	A'	322	322	10.83
14	A"	1046	1046	6.53
15	A"	1036	1036	17.25
16	A"	1006	1006	34.20
17	A"	620	620	10.58
18	A"	163	163	5.13

Atom	x (Å)	y (Å)
C1	-0.151	-0.745
C2	0.000	0.722
C3	1.212	1.277
O4	-1.213	-1.316
H5	0.796	-1.309
H6	-0.906	1.308
H7	1.353	2.345
H8	2.100	0.661

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4755	2.4387	1.2054	1.1023	2.1877	3.4375	2.6543
C2	1.4755		1.3326	2.3723	2.1816	1.0791	2.1131	2.1007
C3	2.4387	1.3326		3.5502	2.6187	2.1185	1.0780	1.0807
O4	1.2054	2.3723	3.5502		2.0091	2.6420	4.4714	3.8580
H5	1.1023	2.1816	2.6187	2.0091		3.1218	3.6964	2.3620
H6	2.1877	1.0791	2.1185	2.6420	3.1218		2.4865	3.0752
H7	3.4375	2.1131	1.0780	4.4714	3.6964	2.4865		1.8426
H8	2.6543	2.1007	1.0807	3.8580	2.3620	3.0752	1.8426

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD=FULL/Def2TZVPP

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	120.467	C1	C2	H6	116.972
C2	C1	O4	124.157	C2	C1	H5	114.851
C2	C3	H7	122.116	C2	C3	H8	120.674
C3	C2	H6	122.560	O4	C1	H5	120.991
H7	C3	H8	117.210

	hartrees
Energy at 0K	-191.642495
Energy at 298.15K
HF Energy	-190.837676
Nuclear repulsion energy	104.917213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3275	1.50
2	A'	3208	3208	8.14
3	A'	3180	3180	3.92
4	A'	2984	2984	110.24
5	A'	1815	1815	104.71
6	A'	1705	1705	38.94
7	A'	1464	1464	39.54
8	A'	1453	1453	0.91
9	A'	1333	1333	1.87
10	A'	1086	1086	3.81
11	A'	945	945	56.74
12	A'	689	689	13.52
13	A'	289	289	6.71
14	A"	1047	1047	4.79
15	A"	1036	1036	35.81
16	A"	1014	1014	10.94
17	A"	572	572	10.93
18	A"	140	140	6.49

Atom	x (Å)	y (Å)
C1	-0.888	-0.295
C2	0.000	0.897
C3	1.326	0.774
O4	-0.492	-1.434
H5	-1.968	-0.083
H6	-0.477	1.866
H7	1.974	1.636
H8	1.778	-0.206

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4863	2.4590	1.2059	1.0999	2.1995	3.4525	2.6680
C2	1.4863		1.3320	2.3819	2.1984	1.0799	2.1078	2.0925
C3	2.4590	1.3320		2.8600	3.4038	2.1079	1.0780	1.0792
O4	1.2059	2.3819	2.8600		2.0003	3.2996	3.9373	2.5809
H5	1.0999	2.1984	3.4038	2.0003		2.4542	4.3004	3.7480
H6	2.1995	1.0799	2.1079	3.2996	2.4542		2.4617	3.0623
H7	3.4525	2.1078	1.0780	3.9373	4.3004	2.4617		1.8520
H8	2.6680	2.0925	1.0792	2.5809	3.7480	3.0623	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.405	C1	C2	H6	117.103
C2	C1	O4	124.112	C2	C1	H5	115.627
C2	C3	H7	121.643	C2	C3	H8	120.055
C3	C2	H6	121.491	O4	C1	H5	120.261
H7	C3	H8	118.302

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)