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	hartrees
Energy at 0K	-155.455858
Energy at 298.15K	-155.460852
HF Energy	-154.898439
Nuclear repulsion energy	102.258826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3009	19.73
2	A'	3202	3005	4.94
3	A'	3193	2996	3.05
4	A'	3100	2909	27.74
5	A'	2111	1981	16.22
6	A'	1564	1467	2.71
7	A'	1533	1438	4.37
8	A'	1473	1382	2.80
9	A'	1417	1329	5.17
10	A'	1188	1115	0.07
11	A'	1133	1063	3.47
12	A'	911	855	4.54
13	A'	891	836	53.52
14	A'	578	542	5.55
15	A'	212	199	0.75
16	A"	3279	3076	5.06
17	A"	3165	2970	21.03
18	A"	1545	1450	6.07
19	A"	1102	1034	0.57
20	A"	1061	995	0.04
21	A"	916	860	17.00
22	A"	547	513	5.25
23	A"	341	320	4.90
24	A"	156	147	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.684	1.832	0.000
C2	0.000	0.713	0.000
C3	0.685	-0.406	0.000
C4	0.071	-1.783	0.000
H5	-0.981	2.317	0.926
H6	-0.981	2.317	-0.926
H7	1.774	-0.352	0.000
H8	-1.020	-1.721	0.000
H9	0.387	-2.348	-0.884
H10	0.387	-2.348	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3118	2.6236	3.6931	1.0869	1.0869	3.2880	3.5686	4.4045	4.4045
C2	1.3118		1.3118	2.4966	2.0963	2.0963	2.0690	2.6382	3.2089	3.2089
C3	2.6236	1.3118		1.5077	3.3241	3.3241	1.0903	2.1528	2.1541	2.1541
C4	3.6931	2.4966	1.5077		4.3329	4.3329	2.2245	1.0925	1.0953	1.0953
H5	1.0869	2.0963	3.3241	4.3329		1.8524	3.9462	4.1425	5.1873	4.8615
H6	1.0869	2.0963	3.3241	4.3329	1.8524		3.9462	4.1425	4.8615	5.1873
H7	3.2880	2.0690	1.0903	2.2245	3.9462	3.9462		3.1110	2.5862	2.5862
H8	3.5686	2.6382	2.1528	1.0925	4.1425	4.1425	3.1110		1.7757	1.7757
H9	4.4045	3.2089	2.1541	1.0953	5.1873	4.8615	2.5862	1.7757		1.7672
H10	4.4045	3.2089	2.1541	1.0953	4.8615	5.1873	2.5862	1.7757	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.929	C2	C1	H5	121.554
C2	C1	H6	121.554	C2	C3	C4	124.476
C2	C3	H7	118.643	C3	C4	H8	110.762
C3	C4	H9	110.699	C3	C4	H10	110.699
C4	C3	H7	116.881	H5	C1	H6	116.892
H8	C4	H9	108.514	H8	C4	H10	108.514
H9	C4	H10	107.552

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

	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 CH2CCHCH3 (1,2-Butadiene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)