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	hartrees
Energy at 0K	-157.188116
Energy at 298.15K	-157.195751
Nuclear repulsion energy	115.235982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3029	3020	0.00
2	A	3010	3001	0.00
3	A	2938	2929	0.00
4	A	1677	1672	0.00
5	A	1454	1450	0.00
6	A	1379	1375	0.00
7	A	1305	1301	0.00
8	A	1134	1131	0.00
9	A	849	847	0.00
10	A	488	487	0.00
11	A	2969	2960	51.82
12	A	1445	1441	10.91
13	A	1042	1039	0.68
14	A	968	965	31.37
15	A	239	239	3.37
16	A	170	170	0.96
17	A	2970	2961	0.00
18	A	1445	1441	0.00
19	A	1038	1035	0.00
20	A	735	733	0.00
21	A	223	222	0.00
22	A	3039	3030	84.34
23	A	3008	2999	18.99
24	A	2938	2929	77.02
25	A	1463	1458	16.35
26	A	1378	1374	2.89
27	A	1303	1299	6.34
28	A	1037	1033	3.12
29	A	967	964	14.58
30	A	272	271	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.000
C2	0.000	-0.669	0.000
C3	-1.227	1.544	0.000
C4	1.227	-1.544	0.000
H5	0.961	1.192	0.000
H6	-0.961	-1.192	0.000
H7	-2.148	0.948	0.000
H8	2.148	-0.948	0.000
H9	-1.247	2.203	0.881
H10	-1.247	2.203	-0.881
H11	1.247	-2.203	0.881
H12	1.247	-2.203	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3382	1.5067	2.5303	1.0941	2.0949	2.1656	2.6885	2.1643	2.1643	3.2527	3.2527
C2	1.3382		2.5303	1.5067	2.0949	1.0941	2.6885	2.1656	3.2527	3.2527	2.1643	2.1643
C3	1.5067	2.5303		3.9440	2.2157	2.7492	1.0967	4.1949	1.1002	1.1002	4.5756	4.5756
C4	2.5303	1.5067	3.9440		2.7492	2.2157	4.1949	1.0967	4.5756	4.5756	1.1002	1.1002
H5	1.0941	2.0949	2.2157	2.7492		3.0627	3.1180	2.4475	2.5834	2.5834	3.5193	3.5193
H6	2.0949	1.0941	2.7492	2.2157	3.0627		2.4475	3.1180	3.5193	3.5193	2.5834	2.5834
H7	2.1656	2.6885	1.0967	4.1949	3.1180	2.4475		4.6952	1.7777	1.7777	4.7150	4.7150
H8	2.6885	2.1656	4.1949	1.0967	2.4475	3.1180	4.6952		4.7150	4.7150	1.7777	1.7777
H9	2.1643	3.2527	1.1002	4.5756	2.5834	3.5193	1.7777	4.7150		1.7618	5.0630	5.3608
H10	2.1643	3.2527	1.1002	4.5756	2.5834	3.5193	1.7777	4.7150	1.7618		5.3608	5.0630
H11	3.2527	2.1643	4.5756	1.1002	3.5193	2.5834	4.7150	1.7777	5.0630	5.3608		1.7618
H12	3.2527	2.1643	4.5756	1.1002	3.5193	2.5834	4.7150	1.7777	5.3608	5.0630	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.496	C1	C2	H6	118.571
C1	C3	H7	111.604	C1	C3	H9	111.287
C1	C3	H10	111.287	C2	C1	C3	125.496
C2	C1	H5	118.571	C2	C4	H8	111.604
C2	C4	H11	111.287	C2	C4	H12	111.287
C3	C1	H5	115.933	C4	C2	H6	115.933
H7	C3	H9	108.025	H7	C3	H10	108.025
H8	C4	H11	108.025	H8	C4	H12	108.025
H9	C3	H10	106.390	H11	C4	H12	106.390

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

using model chemistry: BLYP/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	H	0.082
2	C	-0.086
3	H	0.082
4	C	-0.086
5	H	0.085
6	H	0.090
7	H	0.090
8	C	-0.261
9	H	0.085
10	H	0.090
11	H	0.090
12	C	-0.261

<r²>	113.278
(<r²>)^1/2	10.643

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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