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	hartrees
Energy at 0K	-156.139620
Energy at 298.15K	-156.147321
Nuclear repulsion energy	114.869335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3037	0.00
2	A	3046	3019	0.00
3	A	2964	2937	0.00
4	A	1697	1681	0.00
5	A	1507	1494	0.00
6	A	1413	1400	0.00
7	A	1328	1316	0.00
8	A	1154	1144	0.00
9	A	866	858	0.00
10	A	499	495	0.00
11	A	3014	2986	41.73
12	A	1502	1488	18.55
13	A	1070	1060	3.15
14	A	978	969	40.45
15	A	239	237	4.90
16	A	181	179	1.67
17	A	3014	2986	0.00
18	A	1502	1488	0.00
19	A	1062	1052	0.00
20	A	738	731	0.00
21	A	230	228	0.00
22	A	3075	3047	64.64
23	A	3047	3019	9.48
24	A	2964	2937	53.91
25	A	1518	1504	20.27
26	A	1413	1400	9.84
27	A	1324	1312	2.84
28	A	1049	1039	0.33
29	A	996	987	23.40
30	A	280	278	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.585	0.000
C2	-0.330	-0.585	0.000
C3	-0.330	1.946	0.000
C4	0.330	-1.946	0.000
H5	1.430	0.579	0.000
H6	-1.430	-0.579	0.000
H7	-1.430	1.850	0.000
H8	1.430	-1.850	0.000
H9	-0.032	2.532	0.891
H10	-0.032	2.532	-0.891
H11	0.032	-2.532	0.891
H12	0.032	-2.532	-0.891

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3436	1.5125	2.5307	1.0995	2.1100	2.1678	2.6721	2.1710	2.1710	3.2551	3.2551
C2	1.3436		2.5307	1.5125	2.1100	1.0995	2.6721	2.1678	3.2551	3.2551	2.1710	2.1710
C3	1.5125	2.5307		3.9470	2.2284	2.7536	1.1039	4.1842	1.1071	1.1071	4.5793	4.5793
C4	2.5307	1.5125	3.9470		2.7536	2.2284	4.1842	1.1039	4.5793	4.5793	1.1071	1.1071
H5	1.0995	2.1100	2.2284	2.7536		3.0850	3.1297	2.4291	2.5965	2.5965	3.5246	3.5246
H6	2.1100	1.0995	2.7536	2.2284	3.0850		2.4291	3.1297	3.5246	3.5246	2.5965	2.5965
H7	2.1678	2.6721	1.1039	4.1842	3.1297	2.4291		4.6769	1.7925	1.7925	4.7042	4.7042
H8	2.6721	2.1678	4.1842	1.1039	2.4291	3.1297	4.6769		4.7042	4.7042	1.7925	1.7925
H9	2.1710	3.2551	1.1071	4.5793	2.5965	3.5246	1.7925	4.7042		1.7813	5.0635	5.3677
H10	2.1710	3.2551	1.1071	4.5793	2.5965	3.5246	1.7925	4.7042	1.7813		5.3677	5.0635
H11	3.2551	2.1710	4.5793	1.1071	3.5246	2.5965	4.7042	1.7925	5.0635	5.3677		1.7813
H12	3.2551	2.1710	4.5793	1.1071	3.5246	2.5965	4.7042	1.7925	5.3677	5.0635	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.665	C1	C2	H6	119.119
C1	C3	H7	110.934	C1	C3	H9	110.993
C1	C3	H10	110.993	C2	C1	C3	124.665
C2	C1	H5	119.119	C2	C4	H8	110.934
C2	C4	H11	110.993	C2	C4	H12	110.993
C3	C1	H5	116.217	C4	C2	H6	116.217
H7	C3	H9	108.331	H7	C3	H10	108.331
H8	C4	H11	108.331	H8	C4	H12	108.331
H9	C3	H10	107.121	H11	C4	H12	107.121

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

using model chemistry: PBEPBE/3-21G

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	-0.173
2	C	-0.173
3	C	-0.646
4	C	-0.646
5	H	0.183
6	H	0.183
7	H	0.208
8	H	0.208
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214

	x	y	z
x	5.759	0.368	0.000
y	0.368	8.855	0.000
z	0.000	0.000	3.985

<r²>	112.880
(<r²>)^1/2	10.625

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

using model chemistry: PBEPBE/3-21G

States and conformations

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