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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	-191.462147
Energy at 298.15K
HF Energy	-190.842507
Nuclear repulsion energy	104.017661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3354	3.51
2	A'	3308	3308	0.48
3	A'	3258	3258	3.14
4	A'	3058	3058	69.57
5	A'	1908	1908	266.35
6	A'	1775	1775	2.18
7	A'	1526	1526	11.30
8	A'	1458	1458	6.52
9	A'	1357	1357	2.39
10	A'	1226	1226	39.44
11	A'	962	962	19.63
12	A'	594	594	5.42
13	A'	333	333	12.09
14	A"	1091	1091	1.50
15	A"	1083	1083	13.45
16	A"	1061	1061	47.42
17	A"	643	643	11.33
18	A"	166	166	5.84

Atom	x (Å)	y (Å)
C1	-0.151	-0.744
C2	0.000	0.720
C3	1.201	1.271
O4	-1.203	-1.309
H5	0.792	-1.305
H6	-0.904	1.301
H7	1.340	2.336
H8	2.088	0.662

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4713	2.4267	1.1942	1.0970	2.1793	3.4215	2.6436
C2	1.4713		1.3219	2.3585	2.1739	1.0746	2.0994	2.0889
C3	2.4267	1.3219		3.5267	2.6085	2.1053	1.0734	1.0759
O4	1.1942	2.3585	3.5267		1.9946	2.6274	4.4442	3.8359
H5	1.0970	2.1739	2.6085	1.9946		3.1092	3.6816	2.3554
H6	2.1793	1.0746	2.1053	2.6274	3.1092		2.4709	3.0593
H7	3.4215	2.0994	1.0734	4.4442	3.6816	2.4709		1.8333
H8	2.6436	2.0889	1.0759	3.8359	2.3554	3.0593	1.8333

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CID/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	120.541	C1	C2	H6	116.882
C2	C1	O4	124.130	C2	C1	H5	114.876
C2	C3	H7	122.094	C2	C3	H8	120.842
C3	C2	H6	122.577	O4	C1	H5	120.994
H7	C3	H8	117.064

	hartrees
Energy at 0K	-191.458630
Energy at 298.15K
HF Energy	-190.838671
Nuclear repulsion energy	105.551629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3364	1.07
2	A'	3297	3297	7.59
3	A'	3267	3267	3.43
4	A'	3076	3076	110.31
5	A'	1906	1906	143.98
6	A'	1774	1774	48.08
7	A'	1506	1506	47.38
8	A'	1498	1498	0.67
9	A'	1373	1373	2.08
10	A'	1118	1118	4.57
11	A'	973	973	63.05
12	A'	711	711	16.86
13	A'	297	297	7.14
14	A"	1098	1098	1.25
15	A"	1081	1081	54.47
16	A"	1071	1071	0.07
17	A"	592	592	11.31
18	A"	138	138	7.55

Atom	x (Å)	y (Å)
C1	-0.881	-0.299
C2	0.000	0.892
C3	1.316	0.775
O4	-0.488	-1.427
H5	-1.956	-0.089
H6	-0.478	1.855
H7	1.958	1.636
H8	1.773	-0.197

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4817	2.4460	1.1945	1.0951	2.1914	3.4359	2.6562
C2	1.4817		1.3214	2.3699	2.1882	1.0752	2.0946	2.0809
C3	2.4460	1.3214		2.8470	3.3844	2.0944	1.0736	1.0744
O4	1.1945	2.3699	2.8470		1.9863	3.2821	3.9198	2.5738
H5	1.0951	2.1882	3.3844	1.9863		2.4417	4.2772	3.7305
H6	2.1914	1.0752	2.0944	3.2821	2.4417		2.4464	3.0464
H7	3.4359	2.0946	1.0736	3.9198	4.2772	2.4464		1.8423
H8	2.6562	2.0809	1.0744	2.5738	3.7305	3.0464	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.420	C1	C2	H6	117.085
C2	C1	O4	124.288	C2	C1	H5	115.425
C2	C3	H7	121.648	C2	C3	H8	120.231
C3	C2	H6	121.494	O4	C1	H5	120.287
H7	C3	H8	118.121

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CID/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)