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	hartrees
Energy at 0K	-157.240329
Energy at 298.15K	-157.248098
Nuclear repulsion energy	116.302136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3009	0.00
2	A	3120	2993	0.00
3	A	3036	2912	0.00
4	A	1765	1693	0.00
5	A	1487	1427	0.00
6	A	1413	1355	0.00
7	A	1336	1282	0.00
8	A	1175	1127	0.00
9	A	882	846	0.00
10	A	502	482	0.00
11	A	3087	2961	39.47
12	A	1478	1418	13.85
13	A	1069	1025	1.28
14	A	1007	966	35.69
15	A	250	240	3.77
16	A	182	174	1.14
17	A	3088	2962	0.00
18	A	1478	1418	0.00
19	A	1074	1030	0.00
20	A	764	733	0.00
21	A	235	225	0.00
22	A	3144	3016	70.07
23	A	3119	2992	12.52
24	A	3036	2912	63.45
25	A	1496	1435	20.19
26	A	1412	1354	4.79
27	A	1331	1276	4.12
28	A	1094	1049	4.12
29	A	988	947	15.84
30	A	277	266	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.663	0.000
C2	0.000	-0.663	0.000
C3	-1.219	1.523	0.000
C4	1.219	-1.523	0.000
H5	0.956	1.182	0.000
H6	-0.956	-1.182	0.000
H7	-2.129	0.923	0.000
H8	2.129	-0.923	0.000
H9	-1.242	2.176	0.876
H10	-1.242	2.176	-0.876
H11	1.242	-2.176	0.876
H12	1.242	-2.176	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3261	1.4916	2.5028	1.0877	2.0783	2.1446	2.6548	2.1443	2.1443	3.2200	3.2200
C2	1.3261		2.5028	1.4916	2.0783	1.0877	2.6548	2.1446	3.2200	3.2200	2.1443	2.1443
C3	1.4916	2.5028		3.9012	2.2010	2.7181	1.0899	4.1460	1.0929	1.0929	4.5279	4.5279
C4	2.5028	1.4916	3.9012		2.7181	2.2010	4.1460	1.0899	4.5279	4.5279	1.0929	1.0929
H5	1.0877	2.0783	2.2010	2.7181		3.0407	3.0954	2.4102	2.5658	2.5658	3.4823	3.4823
H6	2.0783	1.0877	2.7181	2.2010	3.0407		2.4102	3.0954	3.4823	3.4823	2.5658	2.5658
H7	2.1446	2.6548	1.0899	4.1460	3.0954	2.4102		4.6407	1.7674	1.7674	4.6617	4.6617
H8	2.6548	2.1446	4.1460	1.0899	2.4102	3.0954	4.6407		4.6617	4.6617	1.7674	1.7674
H9	2.1443	3.2200	1.0929	4.5279	2.5658	3.4823	1.7674	4.6617		1.7526	5.0102	5.3079
H10	2.1443	3.2200	1.0929	4.5279	2.5658	3.4823	1.7674	4.6617	1.7526		5.3079	5.0102
H11	3.2200	2.1443	4.5279	1.0929	3.4823	2.5658	4.6617	1.7674	5.0102	5.3079		1.7526
H12	3.2200	2.1443	4.5279	1.0929	3.4823	2.5658	4.6617	1.7674	5.3079	5.0102	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.202	C1	C2	H6	118.521
C1	C3	H7	111.407	C1	C3	H9	111.193
C1	C3	H10	111.193	C2	C1	C3	125.202
C2	C1	H5	118.521	C2	C4	H8	111.407
C2	C4	H11	111.193	C2	C4	H12	111.193
C3	C1	H5	116.277	C4	C2	H6	116.277
H7	C3	H9	108.126	H7	C3	H10	108.126
H8	C4	H11	108.126	H8	C4	H12	108.126
H9	C3	H10	106.601	H11	C4	H12	106.601

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

using model chemistry: mPW1PW91/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	-0.120
2	C	-0.120
3	C	-0.232
4	C	-0.232
5	H	0.093
6	H	0.093
7	H	0.083
8	H	0.083
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

	x	y	z
x	6.746	0.273	0.000
y	0.273	10.043	0.000
z	0.000	0.000	5.401

<r²>	110.878
(<r²>)^1/2	10.530

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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