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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	-191.375351
Energy at 298.15K
HF Energy	-190.767004
Nuclear repulsion energy	102.681205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3122	9.24
2	A'	3265	3074	1.78
3	A'	3218	3030	6.10
4	A'	2994	2819	91.88
5	A'	1814	1708	166.80
6	A'	1720	1619	5.06
7	A'	1499	1411	6.62
8	A'	1433	1349	3.41
9	A'	1327	1249	2.27
10	A'	1201	1131	34.40
11	A'	944	889	17.79
12	A'	575	541	4.95
13	A'	323	304	10.44
14	A"	1038	977	8.52
15	A"	1021	961	19.20
16	A"	983	925	24.43
17	A"	604	569	8.77
18	A"	156	147	5.21

Atom	x (Å)	y (Å)
C1	-0.146	-0.750
C2	0.000	0.723
C3	1.214	1.291
O4	-1.221	-1.328
H5	0.807	-1.313
H6	-0.914	1.303
H7	1.349	2.364
H8	2.114	0.687

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4802	2.4528	1.2207	1.1063	2.1925	3.4539	2.6782
C2	1.4802		1.3406	2.3868	2.1899	1.0828	2.1240	2.1145
C3	2.4528	1.3406		3.5763	2.6359	2.1282	1.0810	1.0838
O4	1.2207	2.3868	3.5763		2.0277	2.6492	4.4979	3.8967
H5	1.1063	2.1899	2.6359	2.0277		3.1315	3.7166	2.3897
H6	2.1925	1.0828	2.1282	2.6492	3.1315		2.4988	3.0902
H7	3.4539	2.1240	1.0810	4.4979	3.7166	2.4988		1.8431
H8	2.6782	2.1145	1.0838	3.8967	2.3897	3.0902	1.8431

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/6-31G**

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	120.730	C1	C2	H6	116.772
C2	C1	O4	123.901	C2	C1	H5	114.939
C2	C3	H7	122.225	C2	C3	H8	121.056
C3	C2	H6	122.498	O4	C1	H5	121.160
H7	C3	H8	116.720

	hartrees
Energy at 0K	-191.373334
Energy at 298.15K
HF Energy	-190.764422
Nuclear repulsion energy	104.352441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3136	4.27
2	A'	3250	3060	10.75
3	A'	3229	3040	6.25
4	A'	3021	2844	133.62
5	A'	1804	1699	77.79
6	A'	1718	1617	45.72
7	A'	1480	1393	32.82
8	A'	1466	1380	1.38
9	A'	1341	1263	2.12
10	A'	1093	1029	3.65
11	A'	958	902	56.57
12	A'	689	649	12.79
13	A'	297	279	7.27
14	A"	1031	971	0.42
15	A"	1028	968	38.26
16	A"	989	931	7.30
17	A"	564	531	7.60
18	A"	165	156	7.66

Atom	x (Å)	y (Å)
C1	-0.895	-0.284
C2	0.000	0.905
C3	1.333	0.763
O4	-0.494	-1.438
H5	-1.978	-0.068
H6	-0.470	1.882
H7	1.999	1.615
H8	1.773	-0.225

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4885	2.4624	1.2222	1.1036	2.2073	3.4616	2.6691
C2	1.4885		1.3406	2.3948	2.2042	1.0838	2.1210	2.1025
C3	2.4624	1.3406		2.8608	3.4137	2.1215	1.0809	1.0819
O4	1.2222	2.3948	2.8608		2.0198	3.3201	3.9414	2.5710
H5	1.1036	2.2042	3.4137	2.0198		2.4651	4.3180	3.7540
H6	2.2073	1.0838	2.1215	3.3201	2.4651		2.4826	3.0770
H7	3.4616	2.1210	1.0809	3.9414	4.3180	2.4826		1.8539
H8	2.6691	2.1025	1.0819	2.5710	3.7540	3.0770	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.916	C1	C2	H6	117.337
C2	C1	O4	123.826	C2	C1	H5	115.703
C2	C3	H7	121.936	C2	C3	H8	120.061
C3	C2	H6	121.747	O4	C1	H5	120.470
H7	C3	H8	118.003

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)