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	hartrees
Energy at 0K	-157.155510
Energy at 298.15K	-157.163232
Nuclear repulsion energy	116.155658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3004	0.00
2	A	3119	2990	0.00
3	A	3036	2911	0.00
4	A	1768	1695	0.00
5	A	1503	1441	0.00
6	A	1421	1362	0.00
7	A	1337	1281	0.00
8	A	1174	1125	0.00
9	A	883	846	0.00
10	A	503	482	0.00
11	A	3088	2960	57.81
12	A	1492	1431	17.59
13	A	1067	1023	0.56
14	A	1001	959	38.67
15	A	244	234	4.29
16	A	174	167	1.07
17	A	3088	2960	0.00
18	A	1493	1431	0.00
19	A	1067	1023	0.00
20	A	752	721	0.00
21	A	230	220	0.00
22	A	3140	3010	101.53
23	A	3118	2989	11.72
24	A	3036	2910	76.63
25	A	1512	1449	22.36
26	A	1421	1362	5.80
27	A	1330	1275	3.92
28	A	1097	1052	3.21
29	A	988	947	14.85
30	A	282	270	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.580	0.000
C2	-0.323	-0.580	0.000
C3	-0.323	1.925	0.000
C4	0.323	-1.925	0.000
H5	1.413	0.569	0.000
H6	-1.413	-0.569	0.000
H7	-1.412	1.847	0.000
H8	1.412	-1.847	0.000
H9	-0.028	2.510	0.877
H10	-0.028	2.510	-0.877
H11	0.028	-2.510	0.877
H12	0.028	-2.510	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3284	1.4927	2.5056	1.0896	2.0821	2.1483	2.6600	2.1484	2.1484	3.2255	3.2255
C2	1.3284		2.5056	1.4927	2.0821	1.0896	2.6600	2.1483	3.2255	3.2255	2.1484	2.1484
C3	1.4927	2.5056		3.9049	2.2034	2.7220	1.0911	4.1524	1.0940	1.0940	4.5348	4.5348
C4	2.5056	1.4927	3.9049		2.7220	2.2034	4.1524	1.0911	4.5348	4.5348	1.0940	1.0940
H5	1.0896	2.0821	2.2034	2.7220		3.0463	3.1003	2.4160	2.5716	2.5716	3.4877	3.4877
H6	2.0821	1.0896	2.7220	2.2034	3.0463		2.4160	3.1003	3.4877	3.4877	2.5716	2.5716
H7	2.1483	2.6600	1.0911	4.1524	3.1003	2.4160		4.6495	1.7667	1.7667	4.6717	4.6717
H8	2.6600	2.1483	4.1524	1.0911	2.4160	3.1003	4.6495		4.6717	4.6717	1.7667	1.7667
H9	2.1484	3.2255	1.0940	4.5348	2.5716	3.4877	1.7667	4.6717		1.7531	5.0201	5.3174
H10	2.1484	3.2255	1.0940	4.5348	2.5716	3.4877	1.7667	4.6717	1.7531		5.3174	5.0201
H11	3.2255	2.1484	4.5348	1.0940	3.4877	2.5716	4.6717	1.7667	5.0201	5.3174		1.7531
H12	3.2255	2.1484	4.5348	1.0940	3.4877	2.5716	4.6717	1.7667	5.3174	5.0201	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.194	C1	C2	H6	118.541
C1	C3	H7	111.553	C1	C3	H9	111.384
C1	C3	H10	111.384	C2	C1	C3	125.194
C2	C1	H5	118.541	C2	C4	H8	111.553
C2	C4	H11	111.384	C2	C4	H12	111.384
C3	C1	H5	116.265	C4	C2	H6	116.265
H7	C3	H9	107.898	H7	C3	H10	107.898
H8	C4	H11	107.898	H8	C4	H12	107.898
H9	C3	H10	106.495	H11	C4	H12	106.495

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

using model chemistry: B1B95/6-311G*

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	-0.179
2	C	-0.179
3	C	-0.677
4	C	-0.677
5	H	0.189
6	H	0.189
7	H	0.220
8	H	0.220
9	H	0.224
10	H	0.224
11	H	0.224
12	H	0.224

	x	y	z
x	6.365	0.380	0.000
y	0.380	9.562	0.000
z	0.000	0.000	4.824

<r²>	111.062
(<r²>)^1/2	10.539

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

using model chemistry: B1B95/6-311G*

States and conformations

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