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	hartrees
Energy at 0K	-155.507558
Energy at 298.15K	-155.512888
HF Energy	-154.927585
Nuclear repulsion energy	103.938513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3135	5.24
2	A	3195	3057	7.84
3	A	3177	3039	15.17
4	A	1722	1647	1.28
5	A	1474	1410	7.37
6	A	1340	1282	0.02
7	A	1069	1023	0.00
8	A	1007	963	3.06
9	A	940	899	5.46
10	A	898	859	0.44
11	A	747	715	3.73
12	A	275	263	0.00
13	A	163	156	0.07
14	B	3275	3133	19.01
15	B	3183	3046	11.53
16	B	3172	3035	3.76
17	B	1717	1643	2.34
18	B	1439	1377	0.87
19	B	1308	1252	0.77
20	B	1105	1057	2.79
21	B	1026	981	28.88
22	B	941	900	55.18
23	B	616	590	6.35
24	B	465	445	9.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.734	0.559
C2	-0.114	-0.734	0.559
C3	-0.114	1.543	-0.496
C4	0.114	-1.543	-0.496
H5	0.477	1.172	1.499
H6	-0.477	-1.172	1.499
H7	0.091	2.618	-0.441
H8	-0.523	1.155	-1.436
H9	-0.091	-2.618	-0.441
H10	0.523	-1.155	-1.436

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4850	1.3486	2.5091	1.0992	2.2059	2.1331	2.1363	3.5036	2.7776
C2	1.4850		2.5091	1.3486	2.2059	1.0992	3.5036	2.7776	2.1331	2.1363
C3	1.3486	2.5091		3.0948	2.1132	3.3888	1.0957	1.0968	4.1616	2.9278
C4	2.5091	1.3486	3.0948		3.3888	2.1132	4.1616	2.9278	1.0957	1.0968
H5	1.0992	2.2059	2.1132	3.3888		2.5308	2.4500	3.1011	4.2956	3.7465
H6	2.2059	1.0992	3.3888	2.1132	2.5308		4.2956	3.7465	2.4500	3.1011
H7	2.1331	3.5036	1.0957	4.1616	2.4500	4.2956		1.8731	5.2392	3.9261
H8	2.1363	2.7776	1.0968	2.9278	3.1011	3.7465	1.8731		3.9261	2.5362
H9	3.5036	2.1331	4.1616	1.0957	4.2956	2.4500	5.2392	3.9261		1.8731
H10	2.7776	2.1363	2.9278	1.0968	3.7465	3.1011	3.9261	2.5362	1.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.547	C1	C2	H6	116.418
C1	C3	H7	121.201	C1	C3	H8	121.418
C2	C1	C3	124.547	C2	C1	H5	116.418
C2	C4	H9	121.201	C2	C4	H10	121.418
C3	C1	H5	119.025	C4	C2	H6	119.025
H7	C3	H8	117.377	H9	C4	H10	117.377

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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