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	hartrees
Energy at 0K	-157.091457
Energy at 298.15K	-157.099225
HF Energy	-157.091457
Nuclear repulsion energy	116.290367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	3011	0.00
2	A_g	3116	2995	0.00
3	A_g	3031	2913	0.00
4	A_g	1762	1693	0.00
5	A_g	1482	1424	0.00
6	A_g	1408	1353	0.00
7	A_g	1331	1279	0.00
8	A_g	1173	1127	0.00
9	A_g	881	847	0.00
10	A_g	504	484	0.00
11	A_u	3082	2962	38.78
12	A_u	1471	1414	14.40
13	A_u	1065	1024	1.37
14	A_u	1005	966	35.72
15	A_u	247	238	3.86
16	A_u	181	174	1.15
17	B_g	3082	2963	0.00
18	B_g	1472	1415	0.00
19	B_g	1070	1028	0.00
20	B_g	764	734	0.00
21	B_g	237	227	0.00
22	B_u	3140	3018	69.88
23	B_u	3115	2994	12.43
24	B_u	3031	2913	63.67
25	B_u	1491	1433	20.87
26	B_u	1407	1352	5.13
27	B_u	1324	1273	4.06
28	B_u	1096	1054	4.34
29	B_u	984	946	16.09
30	B_u	281	270	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.579	0.000
C2	-0.323	-0.579	0.000
C3	-0.323	1.923	0.000
C4	0.323	-1.923	0.000
H5	1.412	0.566	0.000
H6	-1.412	-0.566	0.000
H7	-1.411	1.841	0.000
H8	1.411	-1.841	0.000
H9	-0.027	2.506	0.877
H10	-0.027	2.506	-0.877
H11	0.027	-2.506	0.877
H12	0.027	-2.506	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3269	1.4906	2.5020	1.0888	2.0790	2.1443	2.6533	2.1454	2.1454	3.2212	3.2212
C2	1.3269		2.5020	1.4906	2.0790	1.0888	2.6533	2.1443	3.2212	3.2212	2.1454	2.1454
C3	1.4906	2.5020		3.8991	2.2025	2.7162	1.0910	4.1436	1.0940	1.0940	4.5281	4.5281
C4	2.5020	1.4906	3.8991		2.7162	2.2025	4.1436	1.0910	4.5281	4.5281	1.0940	1.0940
H5	1.0888	2.0790	2.2025	2.7162		3.0421	3.0974	2.4065	2.5694	2.5694	3.4820	3.4820
H6	2.0790	1.0888	2.7162	2.2025	3.0421		2.4065	3.0974	3.4820	3.4820	2.5694	2.5694
H7	2.1443	2.6533	1.0910	4.1436	3.0974	2.4065		4.6385	1.7686	1.7686	4.6614	4.6614
H8	2.6533	2.1443	4.1436	1.0910	2.4065	3.0974	4.6385		4.6614	4.6614	1.7686	1.7686
H9	2.1454	3.2212	1.0940	4.5281	2.5694	3.4820	1.7686	4.6614		1.7532	5.0123	5.3101
H10	2.1454	3.2212	1.0940	4.5281	2.5694	3.4820	1.7686	4.6614	1.7532		5.3101	5.0123
H11	3.2212	2.1454	4.5281	1.0940	3.4820	2.5694	4.6614	1.7686	5.0123	5.3101		1.7532
H12	3.2212	2.1454	4.5281	1.0940	3.4820	2.5694	4.6614	1.7686	5.3101	5.0123	1.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.156	C1	C2	H6	118.437
C1	C3	H7	111.385	C1	C3	H9	111.287
C1	C3	H10	111.287	C2	C1	C3	125.156
C2	C1	H5	118.437	C2	C4	H8	111.385
C2	C4	H11	111.287	C2	C4	H12	111.287
C3	C1	H5	116.407	C4	C2	H6	116.407
H7	C3	H9	108.082	H7	C3	H10	108.082
H8	C4	H11	108.082	H8	C4	H12	108.082
H9	C3	H10	106.512	H11	C4	H12	106.512

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.265
4	C	-0.265
5	H	0.103
6	H	0.103
7	H	0.092
8	H	0.092
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

	x	y	z
x	6.796	0.269	0.000
y	0.269	10.109	0.000
z	0.000	0.000	5.424

<r²>	110.912
(<r²>)^1/2	10.531

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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