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	hartrees
Energy at 0K	-155.433243
Energy at 298.15K	-155.438701
HF Energy	-154.943820
Nuclear repulsion energy	105.040552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3324	3076	6.87
2	A	3249	3006	7.59
3	A	3231	2990	20.46
4	A	1773	1641	1.94
5	A	1526	1412	11.27
6	A	1391	1287	0.01
7	A	1114	1031	0.17
8	A	1048	969	4.18
9	A	983	910	10.97
10	A	919	850	0.76
11	A	784	726	6.36
12	A	287	266	0.00
13	A	179	166	0.09
14	B	3323	3074	24.82
15	B	3238	2996	13.54
16	B	3226	2985	5.10
17	B	1769	1637	4.26
18	B	1495	1383	1.81
19	B	1359	1258	0.59
20	B	1147	1061	5.25
21	B	1068	988	36.15
22	B	983	909	84.00
23	B	653	604	9.55
24	B	476	440	14.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.727	0.543
C2	-0.125	-0.727	0.543
C3	-0.125	1.537	-0.482
C4	0.125	-1.537	-0.482
H5	0.522	1.147	1.461
H6	-0.522	-1.147	1.461
H7	0.094	2.594	-0.430
H8	-0.567	1.172	-1.399
H9	-0.094	-2.594	-0.430
H10	0.567	-1.172	-1.399

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4757	1.3306	2.4859	1.0848	2.1848	2.1061	2.1092	3.4682	2.7519
C2	1.4757		2.4859	1.3306	2.1848	1.0848	3.4682	2.7519	2.1061	2.1092
C3	1.3306	2.4859		3.0847	2.0855	3.3377	1.0806	1.0815	4.1320	2.9423
C4	2.4859	1.3306	3.0847		3.3377	2.0855	4.1320	2.9423	1.0806	1.0815
H5	1.0848	2.1848	2.0855	3.3377		2.5202	2.4204	3.0608	4.2373	3.6820
H6	2.1848	1.0848	3.3377	2.0855	2.5202		4.2373	3.6820	2.4204	3.0608
H7	2.1061	3.4682	1.0806	4.1320	2.4204	4.2373		1.8436	5.1919	3.9170
H8	2.1092	2.7519	1.0815	2.9423	3.0608	3.6820	1.8436		3.9170	2.6034
H9	3.4682	2.1061	4.1320	1.0806	4.2373	2.4204	5.1919	3.9170		1.8436
H10	2.7519	2.1092	2.9423	1.0815	3.6820	3.0608	3.9170	2.6034	1.8436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.628	C1	C2	H6	116.309
C1	C3	H7	121.373	C1	C3	H8	121.609
C2	C1	C3	124.628	C2	C1	H5	116.309
C2	C4	H9	121.373	C2	C4	H10	121.609
C3	C1	H5	119.051	C4	C2	H6	119.051
H7	C3	H8	117.013	H9	C4	H10	117.013

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)