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	hartrees
Energy at 0K	-155.669854
Energy at 298.15K	-155.674867
HF Energy	-154.956820
Nuclear repulsion energy	102.914948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3038	7.08
2	A'	3192	3030	2.25
3	A'	3179	3019	4.85
4	A'	3088	2932	25.95
5	A'	2061	1957	24.44
6	A'	1528	1451	3.72
7	A'	1493	1418	6.29
8	A'	1418	1346	3.32
9	A'	1375	1306	6.02
10	A'	1163	1105	0.03
11	A'	1101	1045	2.98
12	A'	896	850	10.54
13	A'	885	840	44.86
14	A'	567	538	7.50
15	A'	204	194	1.27
16	A"	3264	3098	0.52
17	A"	3151	2991	12.77
18	A"	1510	1434	5.95
19	A"	1073	1019	1.03
20	A"	1027	975	0.43
21	A"	916	870	17.93
22	A"	548	521	4.77
23	A"	334	317	6.43
24	A"	176	167	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.697	1.812	0.000
C2	0.000	0.710	0.000
C3	0.687	-0.398	0.000
C4	0.083	-1.768	0.000
H5	-1.003	2.278	0.923
H6	-1.003	2.278	-0.923
H7	1.764	-0.331	0.000
H8	-0.999	-1.710	0.000
H9	0.401	-2.324	-0.877
H10	0.401	-2.324	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3043	2.6079	3.6638	1.0777	1.0777	3.2638	3.5356	4.3689	4.3689
C2	1.3043		1.3036	2.4787	2.0774	2.0774	2.0485	2.6183	3.1837	3.1837
C3	2.6079	1.3036		1.4966	3.2965	3.2965	1.0795	2.1364	2.1355	2.1355
C4	3.6638	2.4787	1.4966		4.2890	4.2890	2.2112	1.0836	1.0864	1.0864
H5	1.0777	2.0774	3.2965	4.2890		1.8452	3.9134	4.0935	5.1371	4.8118
H6	1.0777	2.0774	3.2965	4.2890	1.8452		3.9134	4.0935	4.8118	5.1371
H7	3.2638	2.0485	1.0795	2.2112	3.9134	3.9134		3.0884	2.5688	2.5688
H8	3.5356	2.6183	2.1364	1.0836	4.0935	4.0935	3.0884		1.7628	1.7628
H9	4.3689	3.1837	2.1355	1.0864	5.1371	4.8118	2.5688	1.7628		1.7538
H10	4.3689	3.1837	2.1355	1.0864	4.8118	5.1371	2.5688	1.7628	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.496	C2	C1	H5	121.116
C2	C1	H6	121.116	C2	C3	C4	124.409
C2	C3	H7	118.239	C3	C4	H8	110.770
C3	C4	H9	110.530	C3	C4	H10	110.530
C4	C3	H7	117.351	H5	C1	H6	117.757
H8	C4	H9	108.644	H8	C4	H10	108.644
H9	C4	H10	107.635

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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