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	hartrees
Energy at 0K	-157.050515
Energy at 298.15K	-157.058166
Nuclear repulsion energy	115.530545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3023	0.00
2	A	3028	3007	0.00
3	A	2949	2929	0.00
4	A	1692	1680	0.00
5	A	1436	1426	0.00
6	A	1359	1350	0.00
7	A	1288	1279	0.00
8	A	1134	1126	0.00
9	A	854	848	0.00
10	A	489	486	0.00
11	A	2994	2973	39.29
12	A	1425	1415	13.25
13	A	1028	1021	0.48
14	A	966	959	32.66
15	A	239	237	3.72
16	A	179	177	1.22
17	A	2995	2974	0.00
18	A	1425	1415	0.00
19	A	1025	1018	0.00
20	A	731	726	0.00
21	A	232	230	0.00
22	A	3051	3029	80.67
23	A	3029	3008	8.07
24	A	2949	2929	67.12
25	A	1445	1435	19.52
26	A	1358	1349	4.64
27	A	1281	1272	5.39
28	A	1062	1054	5.06
29	A	953	947	16.17
30	A	273	271	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.585	0.000
C2	-0.325	-0.585	0.000
C3	-0.325	1.934	0.000
C4	0.325	-1.934	0.000
H5	1.421	0.572	0.000
H6	-1.421	-0.572	0.000
H7	-1.420	1.854	0.000
H8	1.420	-1.854	0.000
H9	-0.026	2.524	0.882
H10	-0.026	2.524	-0.882
H11	0.026	-2.524	0.882
H12	0.026	-2.524	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3378	1.4975	2.5194	1.0969	2.0945	2.1574	2.6736	2.1587	2.1587	3.2453	3.2453
C2	1.3378		2.5194	1.4975	2.0945	1.0969	2.6736	2.1574	3.2453	3.2453	2.1587	2.1587
C3	1.4975	2.5194		3.9230	2.2144	2.7361	1.0987	4.1708	1.1020	1.1020	4.5582	4.5582
C4	2.5194	1.4975	3.9230		2.7361	2.2144	4.1708	1.0987	4.5582	4.5582	1.1020	1.1020
H5	1.0969	2.0945	2.2144	2.7361		3.0643	3.1172	2.4260	2.5846	2.5846	3.5088	3.5088
H6	2.0945	1.0969	2.7361	2.2144	3.0643		2.4260	3.1172	3.5088	3.5088	2.5846	2.5846
H7	2.1574	2.6736	1.0987	4.1708	3.1172	2.4260		4.6706	1.7810	1.7810	4.6939	4.6939
H8	2.6736	2.1574	4.1708	1.0987	2.4260	3.1172	4.6706		4.6939	4.6939	1.7810	1.7810
H9	2.1587	3.2453	1.1020	4.5582	2.5846	3.5088	1.7810	4.6939		1.7637	5.0481	5.3473
H10	2.1587	3.2453	1.1020	4.5582	2.5846	3.5088	1.7810	4.6939	1.7637		5.3473	5.0481
H11	3.2453	2.1587	4.5582	1.1020	3.5088	2.5846	4.6939	1.7810	5.0481	5.3473		1.7637
H12	3.2453	2.1587	4.5582	1.1020	3.5088	2.5846	4.6939	1.7810	5.3473	5.0481	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.295	C1	C2	H6	118.359
C1	C3	H7	111.471	C1	C3	H9	111.374
C1	C3	H10	111.374	C2	C1	C3	125.295
C2	C1	H5	118.359	C2	C4	H8	111.471
C2	C4	H11	111.374	C2	C4	H12	111.374
C3	C1	H5	116.346	C4	C2	H6	116.346
H7	C3	H9	108.049	H7	C3	H10	108.049
H8	C4	H11	108.049	H8	C4	H12	108.049
H9	C3	H10	106.300	H11	C4	H12	106.300

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

using model chemistry: PBEPBE/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	C	-0.103
2	C	-0.103
3	C	-0.267
4	C	-0.267
5	H	0.083
6	H	0.083
7	H	0.091
8	H	0.091
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

	x	y	z
x	7.067	0.200	0.000
y	0.200	10.605	0.000
z	0.000	0.000	5.577

<r²>	112.321
(<r²>)^1/2	10.598

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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