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	hartrees
Energy at 0K	-155.685242
Energy at 298.15K	-155.690658
HF Energy	-154.972346
Nuclear repulsion energy	105.553000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3120	3.37
2	A	3216	3054	2.62
3	A	3199	3037	12.26
4	A	1689	1604	2.44
5	A	1485	1410	10.84
6	A	1350	1281	0.00
7	A	1077	1023	0.02
8	A	1028	976	3.98
9	A	960	911	6.71
10	A	906	860	0.74
11	A	769	730	3.92
12	A	276	262	0.01
13	A	183	174	0.12
14	B	3285	3118	12.01
15	B	3206	3044	6.17
16	B	3192	3031	4.54
17	B	1694	1609	3.63
18	B	1452	1379	1.97
19	B	1318	1251	0.31
20	B	1111	1055	3.10
21	B	1046	993	36.51
22	B	960	911	63.20
23	B	626	594	9.36
24	B	479	454	12.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.111	0.721	0.556
C2	-0.111	-0.721	0.556
C3	-0.111	1.516	-0.493
C4	0.111	-1.516	-0.493
H5	0.462	1.161	1.476
H6	-0.462	-1.161	1.476
H7	0.092	2.571	-0.444
H8	-0.514	1.121	-1.410
H9	-0.092	-2.571	-0.444
H10	0.514	-1.121	-1.410

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4588	1.3341	2.4703	1.0790	2.1719	2.1032	2.1014	3.4467	2.7241
C2	1.4588		2.4703	1.3341	2.1719	1.0790	3.4467	2.7241	2.1032	2.1014
C3	1.3341	2.4703		3.0401	2.0808	3.3414	1.0760	1.0774	4.0878	2.8615
C4	2.4703	1.3341	3.0401		3.3414	2.0808	4.0878	2.8615	1.0760	1.0774
H5	1.0790	2.1719	2.0808	3.3414		2.4989	2.4107	3.0473	4.2337	3.6801
H6	2.1719	1.0790	3.3414	2.0808	2.4989		4.2337	3.6801	2.4107	3.0473
H7	2.1032	3.4467	1.0760	4.0878	2.4107	4.2337		1.8455	5.1463	3.8404
H8	2.1014	2.7241	1.0774	2.8615	3.0473	3.6801	1.8455		3.8404	2.4672
H9	3.4467	2.1032	4.0878	1.0760	4.2337	2.4107	5.1463	3.8404		1.8455
H10	2.7241	2.1014	2.8615	1.0774	3.6801	3.0473	3.8404	2.4672	1.8455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.309	C1	C2	H6	116.912
C1	C3	H7	121.158	C1	C3	H8	120.874
C2	C1	C3	124.309	C2	C1	H5	116.912
C2	C4	H9	121.158	C2	C4	H10	120.874
C3	C1	H5	118.770	C4	C2	H6	118.770
H7	C3	H8	117.962	H9	C4	H10	117.962

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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