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	hartrees
Energy at 0K	-156.671121
Energy at 298.15K	-156.678845
HF Energy	-156.109260
Nuclear repulsion energy	115.531297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	2996	0.00
2	A	3152	2983	0.00
3	A	3066	2902	0.00
4	A	1797	1701	0.00
5	A	1547	1464	0.00
6	A	1472	1393	0.00
7	A	1366	1293	0.00
8	A	1202	1138	0.00
9	A	904	856	0.00
10	A	510	482	0.00
11	A	3130	2962	50.00
12	A	1534	1452	11.80
13	A	1104	1045	0.68
14	A	1007	953	30.17
15	A	247	234	3.05
16	A	168	159	0.70
17	A	3130	2962	0.00
18	A	1534	1452	0.00
19	A	1096	1037	0.00
20	A	754	714	0.00
21	A	214	203	0.00
22	A	3171	3001	73.37
23	A	3150	2981	14.50
24	A	3066	2902	53.96
25	A	1552	1469	14.29
26	A	1472	1393	4.26
27	A	1372	1298	2.71
28	A	1116	1056	0.72
29	A	1018	964	9.88
30	A	287	272	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.000
C2	0.000	-0.669	0.000
C3	-1.235	1.527	0.000
C4	1.235	-1.527	0.000
H5	0.956	1.198	0.000
H6	-0.956	-1.198	0.000
H7	-2.142	0.911	0.000
H8	2.142	-0.911	0.000
H9	-1.265	2.178	0.883
H10	-1.265	2.178	-0.883
H11	1.265	-2.178	0.883
H12	1.265	-2.178	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3372	1.5038	2.5187	1.0930	2.0970	2.1555	2.6612	2.1589	2.1589	3.2383	3.2383
C2	1.3372		2.5187	1.5038	2.0970	1.0930	2.6612	2.1555	3.2383	3.2383	2.1589	2.1589
C3	1.5038	2.5187		3.9271	2.2160	2.7383	1.0961	4.1646	1.0981	1.0981	4.5562	4.5562
C4	2.5187	1.5038	3.9271		2.7383	2.2160	4.1646	1.0961	4.5562	4.5562	1.0981	1.0981
H5	1.0930	2.0970	2.2160	2.7383		3.0653	3.1116	2.4188	2.5844	2.5844	3.5032	3.5032
H6	2.0970	1.0930	2.7383	2.2160	3.0653		2.4188	3.1116	3.5032	3.5032	2.5844	2.5844
H7	2.1555	2.6612	1.0961	4.1646	3.1116	2.4188		4.6549	1.7761	1.7761	4.6833	4.6833
H8	2.6612	2.1555	4.1646	1.0961	2.4188	3.1116	4.6549		4.6833	4.6833	1.7761	1.7761
H9	2.1589	3.2383	1.0981	4.5562	2.5844	3.5032	1.7761	4.6833		1.7663	5.0386	5.3392
H10	2.1589	3.2383	1.0981	4.5562	2.5844	3.5032	1.7761	4.6833	1.7663		5.3392	5.0386
H11	3.2383	2.1589	4.5562	1.0981	3.5032	2.5844	4.6833	1.7761	5.0386	5.3392		1.7663
H12	3.2383	2.1589	4.5562	1.0981	3.5032	2.5844	4.6833	1.7761	5.3392	5.0386	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.787	C1	C2	H6	118.944
C1	C3	H7	111.038	C1	C3	H9	111.191
C1	C3	H10	111.191	C2	C1	C3	124.787
C2	C1	H5	118.944	C2	C4	H8	111.038
C2	C4	H11	111.191	C2	C4	H12	111.191
C3	C1	H5	116.269	C4	C2	H6	116.269
H7	C3	H9	108.088	H7	C3	H10	108.088
H8	C4	H11	108.088	H8	C4	H12	108.088
H9	C3	H10	107.079	H11	C4	H12	107.079

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)

using model chemistry: CCD/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 CH3CHCHCH3 (2-Butene, (E)-)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)