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	hartrees
Energy at 0K	-157.192065
Energy at 298.15K	-157.199834
Nuclear repulsion energy	115.328801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3016	0.00
2	A	3113	2994	0.00
3	A	3024	2909	0.00
4	A	1761	1694	0.00
5	A	1536	1477	0.00
6	A	1464	1408	0.00
7	A	1367	1315	0.00
8	A	1195	1150	0.00
9	A	895	861	0.00
10	A	511	491	0.00
11	A	3075	2958	66.73
12	A	1527	1469	16.60
13	A	1104	1062	0.09
14	A	1018	980	35.63
15	A	249	239	3.89
16	A	172	166	1.18
17	A	3075	2958	0.00
18	A	1527	1469	0.00
19	A	1104	1062	0.00
20	A	780	750	0.00
21	A	224	216	0.00
22	A	3145	3026	91.06
23	A	3110	2992	22.18
24	A	3023	2909	82.12
25	A	1542	1484	17.31
26	A	1463	1407	5.30
27	A	1370	1318	3.47
28	A	1094	1052	0.89
29	A	1025	986	17.12
30	A	285	274	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	0.000
C2	0.000	-0.670	0.000
C3	-1.230	1.538	0.000
C4	1.230	-1.538	0.000
H5	0.957	1.197	0.000
H6	-0.957	-1.197	0.000
H7	-2.145	0.935	0.000
H8	2.145	-0.935	0.000
H9	-1.258	2.194	0.881
H10	-1.258	2.194	-0.881
H11	1.258	-2.194	0.881
H12	1.258	-2.194	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3403	1.5052	2.5274	1.0919	2.0977	2.1616	2.6796	2.1633	2.1633	3.2496	3.2496
C2	1.3403		2.5274	1.5052	2.0977	1.0919	2.6796	2.1616	3.2496	3.2496	2.1633	2.1633
C3	1.5052	2.5274		3.9382	2.2130	2.7481	1.0957	4.1843	1.0989	1.0989	4.5704	4.5704
C4	2.5274	1.5052	3.9382		2.7481	2.2130	4.1843	1.0957	4.5704	4.5704	1.0989	1.0989
H5	1.0919	2.0977	2.2130	2.7481		3.0641	3.1128	2.4411	2.5834	2.5834	3.5160	3.5160
H6	2.0977	1.0919	2.7481	2.2130	3.0641		2.4411	3.1128	3.5160	3.5160	2.5834	2.5834
H7	2.1616	2.6796	1.0957	4.1843	3.1128	2.4411		4.6807	1.7741	1.7741	4.7063	4.7063
H8	2.6796	2.1616	4.1843	1.0957	2.4411	3.1128	4.6807		4.7063	4.7063	1.7741	1.7741
H9	2.1633	3.2496	1.0989	4.5704	2.5834	3.5160	1.7741	4.7063		1.7625	5.0574	5.3557
H10	2.1633	3.2496	1.0989	4.5704	2.5834	3.5160	1.7741	4.7063	1.7625		5.3557	5.0574
H11	3.2496	2.1633	4.5704	1.0989	3.5160	2.5834	4.7063	1.7741	5.0574	5.3557		1.7625
H12	3.2496	2.1633	4.5704	1.0989	3.5160	2.5834	4.7063	1.7741	5.3557	5.0574	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.196	C1	C2	H6	118.832
C1	C3	H7	111.456	C1	C3	H9	111.393
C1	C3	H10	111.393	C2	C1	C3	125.196
C2	C1	H5	118.832	C2	C4	H8	111.456
C2	C4	H11	111.393	C2	C4	H12	111.393
C3	C1	H5	115.972	C4	C2	H6	115.972
H7	C3	H9	107.874	H7	C3	H10	107.874
H8	C4	H11	107.874	H8	C4	H12	107.874
H9	C3	H10	106.629	H11	C4	H12	106.629

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

using model chemistry: B3LYP/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	0.108
2	C	-0.077
3	H	0.108
4	C	-0.077
5	H	0.139
6	H	0.143
7	H	0.143
8	C	-0.457
9	H	0.139
10	H	0.143
11	H	0.143
12	C	-0.457

	x	y	z
x	6.227	-0.997	0.000
y	-0.997	8.619	0.000
z	0.000	0.000	4.214

<r²>	112.554
(<r²>)^1/2	10.609

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

using model chemistry: B3LYP/6-31G

States and conformations

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