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	hartrees
Energy at 0K	-155.430177
Energy at 298.15K	-155.435640
HF Energy	-154.943861
Nuclear repulsion energy	105.083558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3328	3092	6.54
2	A	3252	3021	7.41
3	A	3234	3005	19.47
4	A	1777	1651	1.92
5	A	1527	1419	11.45
6	A	1392	1294	0.01
7	A	1116	1036	0.17
8	A	1049	974	4.18
9	A	985	915	11.13
10	A	920	855	0.78
11	A	785	730	6.41
12	A	288	267	0.01
13	A	180	167	0.09
14	B	3327	3091	23.96
15	B	3241	3011	13.08
16	B	3230	3001	5.03
17	B	1773	1647	4.13
18	B	1496	1390	1.94
19	B	1361	1264	0.59
20	B	1148	1066	5.25
21	B	1069	994	35.91
22	B	985	915	84.83
23	B	654	607	9.63
24	B	476	442	14.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.727	0.543
C2	-0.125	-0.727	0.543
C3	-0.125	1.536	-0.482
C4	0.125	-1.536	-0.482
H5	0.523	1.147	1.461
H6	-0.523	-1.147	1.461
H7	0.094	2.593	-0.431
H8	-0.568	1.171	-1.398
H9	-0.094	-2.593	-0.431
H10	0.568	-1.171	-1.398

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4754	1.3299	2.4847	1.0846	2.1845	2.1052	2.1083	3.4670	2.7504
C2	1.4754		2.4847	1.3299	2.1845	1.0846	3.4670	2.7504	2.1052	2.1083
C3	1.3299	2.4847		3.0829	2.0847	3.3363	1.0804	1.0813	4.1299	2.9405
C4	2.4847	1.3299	3.0829		3.3363	2.0847	4.1299	2.9405	1.0804	1.0813
H5	1.0846	2.1845	2.0847	3.3363		2.5203	2.4196	3.0599	4.2360	3.6800
H6	2.1845	1.0846	3.3363	2.0847	2.5203		4.2360	3.6800	2.4196	3.0599
H7	2.1052	3.4670	1.0804	4.1299	2.4196	4.2360		1.8433	5.1896	3.9147
H8	2.1083	2.7504	1.0813	2.9405	3.0599	3.6800	1.8433		3.9147	2.6023
H9	3.4670	2.1052	4.1299	1.0804	4.2360	2.4196	5.1896	3.9147		1.8433
H10	2.7504	2.1083	2.9405	1.0813	3.6800	3.0599	3.9147	2.6023	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.605	C1	C2	H6	116.322
C1	C3	H7	121.376	C1	C3	H8	121.607
C2	C1	C3	124.605	C2	C1	H5	116.322
C2	C4	H9	121.376	C2	C4	H10	121.607
C3	C1	H5	119.062	C4	C2	H6	119.062
H7	C3	H8	117.012	H9	C4	H10	117.012

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

using model chemistry: CID/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: CID/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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