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	hartrees
Energy at 0K	-27.406863
Energy at 298.15K	-27.414513
Nuclear repulsion energy	65.139626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3003	0.00
2	A	3082	2987	0.00
3	A	3000	2908	0.00
4	A	1714	1661	0.00
5	A	1501	1455	0.00
6	A	1421	1377	0.00
7	A	1319	1278	0.00
8	A	1155	1120	0.00
9	A	862	836	0.00
10	A	490	475	0.00
11	A	3046	2953	80.01
12	A	1492	1446	14.39
13	A	1064	1032	2.33
14	A	990	959	39.71
15	A	241	233	4.07
16	A	170	165	1.21
17	A	3047	2954	0.00
18	A	1492	1446	0.00
19	A	1056	1024	0.00
20	A	738	716	0.00
21	A	224	217	0.00
22	A	3108	3013	115.01
23	A	3079	2985	22.51
24	A	2999	2907	98.02
25	A	1508	1462	17.27
26	A	1420	1376	3.97
27	A	1319	1279	5.78
28	A	1058	1026	1.91
29	A	977	947	12.34
30	A	274	265	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.000
C2	0.000	-0.672	0.000
C3	-1.241	1.543	0.000
C4	1.241	-1.543	0.000
H5	0.960	1.198	0.000
H6	-0.960	-1.198	0.000
H7	-2.155	0.937	0.000
H8	2.155	-0.937	0.000
H9	-1.266	2.199	0.883
H10	-1.266	2.199	-0.883
H11	1.266	-2.199	0.883
H12	1.266	-2.199	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3441	1.5158	2.5387	1.0949	2.1021	2.1717	2.6900	2.1710	2.1710	3.2596	3.2596
C2	1.3441		2.5387	1.5158	2.1021	1.0949	2.6900	2.1717	3.2596	3.2596	2.1710	2.1710
C3	1.5158	2.5387		3.9596	2.2279	2.7550	1.0971	4.2054	1.1001	1.1001	4.5896	4.5896
C4	2.5387	1.5158	3.9596		2.7550	2.2279	4.2054	1.0971	4.5896	4.5896	1.1001	1.1001
H5	1.0949	2.1021	2.2279	2.7550		3.0706	3.1267	2.4469	2.5957	2.5957	3.5230	3.5230
H6	2.1021	1.0949	2.7550	2.2279	3.0706		2.4469	3.1267	3.5230	3.5230	2.5957	2.5957
H7	2.1717	2.6900	1.0971	4.2054	3.1267	2.4469		4.7009	1.7783	1.7783	4.7246	4.7246
H8	2.6900	2.1717	4.2054	1.0971	2.4469	3.1267	4.7009		4.7246	4.7246	1.7783	1.7783
H9	2.1710	3.2596	1.1001	4.5896	2.5957	3.5230	1.7783	4.7246		1.7652	5.0748	5.3730
H10	2.1710	3.2596	1.1001	4.5896	2.5957	3.5230	1.7783	4.7246	1.7652		5.3730	5.0748
H11	3.2596	2.1710	4.5896	1.1001	3.5230	2.5957	4.7246	1.7783	5.0748	5.3730		1.7652
H12	3.2596	2.1710	4.5896	1.1001	3.5230	2.5957	4.7246	1.7783	5.3730	5.0748	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.065	C1	C2	H6	118.704
C1	C3	H7	111.432	C1	C3	H9	111.190
C1	C3	H10	111.190	C2	C1	C3	125.065
C2	C1	H5	118.704	C2	C4	H8	111.432
C2	C4	H11	111.190	C2	C4	H12	111.190
C3	C1	H5	116.231	C4	C2	H6	116.231
H7	C3	H9	108.070	H7	C3	H10	108.070
H8	C4	H11	108.070	H8	C4	H12	108.070
H9	C3	H10	106.695	H11	C4	H12	106.695

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

using model chemistry: B3LYP/CEP-121G*

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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Number	Element	Mulliken
1	C	-0.075
2	C	-0.075
3	C	-0.591
4	C	-0.591
5	H	0.162
6	H	0.162
7	H	0.174
8	H	0.174
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165

	x	y	z
x	7.114	-1.159	0.000
y	-1.159	9.676	0.000
z	0.000	0.000	5.219

<r²>	96.156
(<r²>)^1/2	9.806

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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