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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	-191.856194
Energy at 298.15K
HF Energy	-191.599146
Nuclear repulsion energy	103.313938

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'	3250	3118	3.55	65.09	0.48	0.64
2	A'	3203	3073	0.69	102.99	0.27	0.43
3	A'	3159	3031	4.45	80.41	0.08	0.14
4	A'	2918	2800	83.24	110.72	0.26	0.41
5	A'	1750	1679	237.42	94.53	0.35	0.51
6	A'	1676	1608	3.43	31.11	0.09	0.16
7	A'	1466	1406	10.35	6.29	0.44	0.61
8	A'	1395	1338	5.32	22.22	0.27	0.42
9	A'	1306	1253	2.80	11.39	0.14	0.25
10	A'	1181	1133	39.37	13.05	0.61	0.75
11	A'	928	891	19.32	1.54	0.00	0.01
12	A'	573	550	4.12	6.29	0.16	0.28
13	A'	322	309	10.37	1.04	0.31	0.47
14	A"	1043	1001	8.39	0.46	0.75	0.86
15	A"	1034	992	8.88	1.60	0.75	0.86
16	A"	1005	964	38.64	2.63	0.75	0.86
17	A"	620	594	10.24	0.66	0.75	0.86
18	A"	170	163	4.59	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.149	-0.741
C2	0.000	0.719
C3	1.210	1.279
O4	-1.214	-1.320
H5	0.803	-1.303
H6	-0.909	1.304
H7	1.348	2.349
H8	2.100	0.665

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4675	2.4337	1.2123	1.1055	2.1810	3.4326	2.6522
C2	1.4675		1.3327	2.3732	2.1758	1.0803	2.1145	2.1011
C3	2.4337	1.3327		3.5533	2.6133	2.1186	1.0788	1.0817
O4	1.2123	2.3732	3.5533		2.0167	2.6414	4.4744	3.8630
H5	1.1055	2.1758	2.6133	2.0167		3.1184	3.6918	2.3569
H6	2.1810	1.0803	2.1186	2.6414	3.1184		2.4867	3.0762
H7	3.4326	2.1145	1.0788	4.4744	3.6918	2.4867		1.8442
H8	2.6522	2.1011	1.0817	3.8630	2.3569	3.0762	1.8442

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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	120.630	C1	C2	H6	116.923
C2	C1	O4	124.377	C2	C1	H5	114.751
C2	C3	H7	122.170	C2	C3	H8	120.618
C3	C2	H6	122.447	O4	C1	H5	120.872
H7	C3	H8	117.212

	hartrees
Energy at 0K	-191.852516
Energy at 298.15K
HF Energy	-191.595331
Nuclear repulsion energy	104.790248

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'	3261	3128	1.24	53.00	0.59	0.74
2	A'	3191	3062	9.36	140.06	0.19	0.32
3	A'	3167	3039	4.62	54.14	0.12	0.22
4	A'	2945	2825	126.13	176.53	0.28	0.44
5	A'	1757	1685	95.83	16.16	0.65	0.79
6	A'	1665	1598	75.76	71.09	0.14	0.25
7	A'	1449	1390	42.66	7.80	0.46	0.63
8	A'	1434	1375	1.29	10.25	0.11	0.20
9	A'	1321	1268	2.67	21.33	0.25	0.39
10	A'	1076	1032	3.79	3.42	0.68	0.81
11	A'	939	901	61.53	6.37	0.07	0.13
12	A'	684	656	12.09	0.67	0.75	0.86
13	A'	286	275	6.86	3.39	0.31	0.47
14	A"	1047	1005	4.93	3.48	0.75	0.86
15	A"	1031	989	33.57	0.55	0.75	0.86
16	A"	1018	976	9.69	1.36	0.75	0.86
17	A"	566	543	10.20	0.74	0.75	0.86
18	A"	146	140	6.51	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.885	-0.291
C2	0.000	0.893
C3	1.327	0.779
O4	-0.495	-1.440
H5	-1.966	-0.074
H6	-0.480	1.862
H7	1.970	1.645
H8	1.786	-0.199

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4788	2.4577	1.2127	1.1028	2.1907	3.4501	2.6727
C2	1.4788		1.3322	2.3851	2.1910	1.0810	2.1088	2.0936
C3	2.4577	1.3322		2.8713	3.4020	2.1071	1.0788	1.0803
O4	1.2127	2.3851	2.8713		2.0075	3.3014	3.9492	2.5969
H5	1.1028	2.1910	3.4020	2.0075		2.4397	4.2953	3.7543
H6	2.1907	1.0810	2.1071	3.3014	2.4397		2.4602	3.0632
H7	3.4501	2.1088	1.0788	3.9492	4.2953	2.4602		1.8535
H8	2.6727	2.0936	1.0803	2.5969	3.7543	3.0632	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.840	C1	C2	H6	116.848
C2	C1	O4	124.489	C2	C1	H5	115.371
C2	C3	H7	121.658	C2	C3	H8	120.054
C3	C2	H6	121.312	O4	C1	H5	120.140
H7	C3	H8	118.289

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)