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	hartrees
Energy at 0K	-157.090762
Energy at 298.15K	-157.098427
Nuclear repulsion energy	114.496763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3026	0.00
2	A	3031	3008	0.00
3	A	2945	2922	0.00
4	A	1696	1683	0.00
5	A	1497	1486	0.00
6	A	1423	1412	0.00
7	A	1331	1321	0.00
8	A	1159	1150	0.00
9	A	867	861	0.00
10	A	496	492	0.00
11	A	2989	2966	75.17
12	A	1489	1478	13.84
13	A	1073	1064	0.29
14	A	985	978	30.14
15	A	241	239	3.56
16	A	170	168	1.27
17	A	2989	2966	0.00
18	A	1489	1478	0.00
19	A	1064	1056	0.00
20	A	748	743	0.00
21	A	221	220	0.00
22	A	3060	3037	108.89
23	A	3029	3006	18.64
24	A	2944	2921	92.17
25	A	1505	1493	14.56
26	A	1422	1411	3.22
27	A	1333	1323	5.01
28	A	1055	1047	0.80
29	A	997	990	16.98
30	A	277	275	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.675	0.000
C2	0.000	-0.675	0.000
C3	-1.237	1.551	0.000
C4	1.237	-1.551	0.000
H5	0.963	1.206	0.000
H6	-0.963	-1.206	0.000
H7	-2.160	0.947	0.000
H8	2.160	-0.947	0.000
H9	-1.264	2.213	0.887
H10	-1.264	2.213	-0.887
H11	1.264	-2.213	0.887
H12	1.264	-2.213	-0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3508	1.5152	2.5465	1.0998	2.1135	2.1773	2.7016	2.1787	2.1787	3.2748	3.2748
C2	1.3508		2.5465	1.5152	2.1135	1.0998	2.7016	2.1773	3.2748	3.2748	2.1787	2.1787
C3	1.5152	2.5465		3.9669	2.2272	2.7698	1.1033	4.2163	1.1070	1.1070	4.6045	4.6045
C4	2.5465	1.5152	3.9669		2.7698	2.2272	4.2163	1.1033	4.6045	4.6045	1.1070	1.1070
H5	1.0998	2.1135	2.2272	2.7698		3.0867	3.1345	2.4628	2.6003	2.6003	3.5442	3.5442
H6	2.1135	1.0998	2.7698	2.2272	3.0867		2.4628	3.1345	3.5442	3.5442	2.6003	2.6003
H7	2.1773	2.7016	1.1033	4.2163	3.1345	2.4628		4.7173	1.7866	1.7866	4.7427	4.7427
H8	2.7016	2.1773	4.2163	1.1033	2.4628	3.1345	4.7173		4.7427	4.7427	1.7866	1.7866
H9	2.1787	3.2748	1.1070	4.6045	2.6003	3.5442	1.7866	4.7427		1.7737	5.0962	5.3961
H10	2.1787	3.2748	1.1070	4.6045	2.6003	3.5442	1.7866	4.7427	1.7737		5.3961	5.0962
H11	3.2748	2.1787	4.6045	1.1070	3.5442	2.6003	4.7427	1.7866	5.0962	5.3961		1.7737
H12	3.2748	2.1787	4.6045	1.1070	3.5442	2.6003	4.7427	1.7866	5.3961	5.0962	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.283	C1	C2	H6	118.827
C1	C3	H7	111.538	C1	C3	H9	111.430
C1	C3	H10	111.430	C2	C1	C3	125.283
C2	C1	H5	118.827	C2	C4	H8	111.538
C2	C4	H11	111.430	C2	C4	H12	111.430
C3	C1	H5	115.889	C4	C2	H6	115.889
H7	C3	H9	107.865	H7	C3	H10	107.865
H8	C4	H11	107.865	H8	C4	H12	107.865
H9	C3	H10	106.477	H11	C4	H12	106.477

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

using model chemistry: BLYP/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	H	0.085
2	C	-0.049
3	H	0.085
4	C	-0.049
5	H	0.125
6	H	0.129
7	H	0.129
8	C	-0.418
9	H	0.125
10	H	0.129
11	H	0.129
12	C	-0.418

<r²>	114.042
(<r²>)^1/2	10.679

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

using model chemistry: BLYP/6-31G

States and conformations

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