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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	-191.363017
Energy at 298.15K
HF Energy	-190.758478
Nuclear repulsion energy	102.305856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3249	3117
2	A'	3197	3067
3	A'	3157	3028
4	A'	2928	2809
5	A'	1773	1701
6	A'	1679	1611
7	A'	1477	1417
8	A'	1411	1354
9	A'	1311	1257
10	A'	1192	1144
11	A'	935	897
12	A'	571	548
13	A'	320	307
14	A"	1013	972
15	A"	997	957
16	A"	952	914
17	A"	593	569
18	A"	159	153

Atom	x (Å)	y (Å)
C1	-0.146	-0.751
C2	0.000	0.722
C3	1.220	1.294
O4	-1.227	-1.329
H5	0.810	-1.323
H6	-0.921	1.306
H7	1.356	2.374
H8	2.128	0.688

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4800	2.4590	1.2259	1.1142	2.1984	3.4668	2.6910
C2	1.4800		1.3473	2.3900	2.1993	1.0907	2.1369	2.1282
C3	2.4590	1.3473		3.5870	2.6483	2.1408	1.0886	1.0916
O4	1.2259	2.3900	3.5870		2.0373	2.6531	4.5146	3.9146
H5	1.1142	2.1993	2.6483	2.0373		3.1478	3.7365	2.4039
H6	2.1984	1.0907	2.1408	2.6531	3.1478		2.5143	3.1109
H7	3.4668	2.1369	1.0886	4.5146	3.7365	2.5143		1.8544
H8	2.6910	2.1282	1.0916	3.9146	2.4039	3.1109	1.8544

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)/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	120.778	C1	C2	H6	116.741
C2	C1	O4	123.799	C2	C1	H5	115.212
C2	C3	H7	122.273	C2	C3	H8	121.174
C3	C2	H6	122.481	O4	C1	H5	120.989
H7	C3	H8	116.553

	hartrees
Energy at 0K	-191.360914
Energy at 298.15K
HF Energy	-190.755899
Nuclear repulsion energy	103.952686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3260	3128
2	A'	3182	3052
3	A'	3165	3036
4	A'	2953	2833
5	A'	1769	1697
6	A'	1676	1608
7	A'	1458	1398
8	A'	1446	1388
9	A'	1323	1269
10	A'	1082	1038
11	A'	949	910
12	A'	682	654
13	A'	295	283
14	A"	1008	967
15	A"	1000	959
16	A"	956	917
17	A"	553	531
18	A"	166	159

Atom	x (Å)	y (Å)
C1	-0.898	-0.282
C2	0.000	0.907
C3	1.339	0.763
O4	-0.498	-1.442
H5	-1.988	-0.065
H6	-0.473	1.891
H7	2.013	1.618
H8	1.781	-0.234

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4899	2.4691	1.2269	1.1117	2.2142	3.4760	2.6791
C2	1.4899		1.3471	2.4007	2.2132	1.0918	2.1347	2.1147
C3	2.4691	1.3471		2.8693	3.4290	2.1346	1.0889	1.0897
O4	1.2269	2.4007	2.8693		2.0291	3.3328	3.9578	2.5787
H5	1.1117	2.2132	3.4290	2.0291		2.4746	4.3407	3.7728
H6	2.2142	1.0918	2.1346	3.3328	2.4746		2.5003	3.0971
H7	3.4760	2.1347	1.0889	3.9578	4.3407	2.5003		1.8664
H8	2.6791	2.1147	1.0897	2.5787	3.7728	3.0971	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.915	C1	C2	H6	117.282
C2	C1	O4	123.888	C2	C1	H5	115.817
C2	C3	H7	122.054	C2	C3	H8	120.044
C3	C2	H6	121.802	O4	C1	H5	120.296
H7	C3	H8	117.902

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)