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	hartrees
Energy at 0K	-157.194013
Energy at 298.15K	-157.201751
Nuclear repulsion energy	115.938690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3011	0.00
2	A	3149	2996	0.00
3	A	3055	2906	0.00
4	A	1785	1698	0.00
5	A	1503	1430	0.00
6	A	1428	1359	0.00
7	A	1340	1275	0.00
8	A	1180	1123	0.00
9	A	888	845	0.00
10	A	504	480	0.00
11	A	3116	2964	46.54
12	A	1494	1422	13.64
13	A	1074	1022	0.18
14	A	1013	964	30.76
15	A	249	237	3.52
16	A	178	169	1.22
17	A	3116	2965	0.00
18	A	1495	1422	0.00
19	A	1071	1019	0.00
20	A	758	721	0.00
21	A	232	220	0.00
22	A	3170	3017	75.88
23	A	3148	2995	12.19
24	A	3054	2906	66.36
25	A	1512	1439	16.72
26	A	1428	1358	3.36
27	A	1336	1271	4.57
28	A	1103	1050	2.52
29	A	992	944	16.38
30	A	279	266	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.000
C2	0.000	-0.666	0.000
C3	-1.222	1.528	0.000
C4	1.222	-1.528	0.000
H5	0.958	1.187	0.000
H6	-0.958	-1.187	0.000
H7	-2.135	0.928	0.000
H8	2.135	-0.928	0.000
H9	-1.248	2.183	0.878
H10	-1.248	2.183	-0.878
H11	1.248	-2.183	0.878
H12	1.248	-2.183	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3326	1.4953	2.5116	1.0902	2.0863	2.1512	2.6648	2.1511	2.1511	3.2317	3.2317
C2	1.3326		2.5116	1.4953	2.0863	1.0902	2.6648	2.1512	3.2317	3.2317	2.1511	2.1511
C3	1.4953	2.5116		3.9130	2.2061	2.7280	1.0926	4.1597	1.0956	1.0956	4.5430	4.5430
C4	2.5116	1.4953	3.9130		2.7280	2.2061	4.1597	1.0926	4.5430	4.5430	1.0956	1.0956
H5	1.0902	2.0863	2.2061	2.7280		3.0507	3.1037	2.4210	2.5740	2.5740	3.4945	3.4945
H6	2.0863	1.0902	2.7280	2.2061	3.0507		2.4210	3.1037	3.4945	3.4945	2.5740	2.5740
H7	2.1512	2.6648	1.0926	4.1597	3.1037	2.4210		4.6563	1.7699	1.7699	4.6788	4.6788
H8	2.6648	2.1512	4.1597	1.0926	2.4210	3.1037	4.6563		4.6788	4.6788	1.7699	1.7699
H9	2.1511	3.2317	1.0956	4.5430	2.5740	3.4945	1.7699	4.6788		1.7563	5.0281	5.3261
H10	2.1511	3.2317	1.0956	4.5430	2.5740	3.4945	1.7699	4.6788	1.7563		5.3261	5.0281
H11	3.2317	2.1511	4.5430	1.0956	3.4945	2.5740	4.6788	1.7699	5.0281	5.3261		1.7563
H12	3.2317	2.1511	4.5430	1.0956	3.4945	2.5740	4.6788	1.7699	5.3261	5.0281	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.188	C1	C2	H6	118.549
C1	C3	H7	111.510	C1	C3	H9	111.316
C1	C3	H10	111.316	C2	C1	C3	125.188
C2	C1	H5	118.549	C2	C4	H8	111.510
C2	C4	H11	111.316	C2	C4	H12	111.316
C3	C1	H5	116.264	C4	C2	H6	116.264
H7	C3	H9	107.965	H7	C3	H10	107.965
H8	C4	H11	107.965	H8	C4	H12	107.965
H9	C3	H10	106.551	H11	C4	H12	106.551

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

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.431
4	C	-0.431
5	H	0.109
6	H	0.109
7	H	0.135
8	H	0.135
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141

<r²>	111.208
(<r²>)^1/2	10.546

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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