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	hartrees
Energy at 0K	-157.092365
Energy at 298.15K	-157.100154
Nuclear repulsion energy	115.753206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3014	0.00
2	A	3141	2995	0.00
3	A	3047	2906	0.00
4	A	1780	1698	0.00
5	A	1534	1463	0.00
6	A	1460	1393	0.00
7	A	1365	1302	0.00
8	A	1200	1144	0.00
9	A	903	862	0.00
10	A	515	491	0.00
11	A	3110	2966	56.02
12	A	1523	1453	19.63
13	A	1100	1049	0.15
14	A	1022	974	40.59
15	A	248	237	4.45
16	A	175	167	1.28
17	A	3110	2966	0.00
18	A	1524	1453	0.00
19	A	1103	1052	0.00
20	A	783	747	0.00
21	A	228	217	0.00
22	A	3167	3021	89.29
23	A	3141	2995	14.65
24	A	3046	2905	74.45
25	A	1540	1469	20.80
26	A	1460	1393	8.45
27	A	1365	1302	2.90
28	A	1114	1062	1.51
29	A	1023	976	18.62
30	A	289	276	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.584	0.000
C2	-0.326	-0.584	0.000
C3	-0.326	1.932	0.000
C4	0.326	-1.932	0.000
H5	1.416	0.576	0.000
H6	-1.416	-0.576	0.000
H7	-1.416	1.848	0.000
H8	1.416	-1.848	0.000
H9	-0.033	2.518	0.880
H10	-0.033	2.518	-0.880
H11	0.033	-2.518	0.880
H12	0.033	-2.518	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3371	1.4976	2.5162	1.0903	2.0926	2.1520	2.6650	2.1548	2.1548	3.2374	3.2374
C2	1.3371		2.5162	1.4976	2.0926	1.0903	2.6650	2.1520	3.2374	3.2374	2.1548	2.1548
C3	1.4976	2.5162		3.9193	2.2074	2.7352	1.0936	4.1622	1.0965	1.0965	4.5506	4.5506
C4	2.5162	1.4976	3.9193		2.7352	2.2074	4.1622	1.0936	4.5506	4.5506	1.0965	1.0965
H5	1.0903	2.0926	2.2074	2.7352		3.0574	3.1044	2.4241	2.5777	2.5777	3.5013	3.5013
H6	2.0926	1.0903	2.7352	2.2074	3.0574		2.4241	3.1044	3.5013	3.5013	2.5777	2.5777
H7	2.1520	2.6650	1.0936	4.1622	3.1044	2.4241		4.6561	1.7706	1.7706	4.6835	4.6835
H8	2.6650	2.1520	4.1622	1.0936	2.4241	3.1044	4.6561		4.6835	4.6835	1.7706	1.7706
H9	2.1548	3.2374	1.0965	4.5506	2.5777	3.5013	1.7706	4.6835		1.7593	5.0364	5.3348
H10	2.1548	3.2374	1.0965	4.5506	2.5777	3.5013	1.7706	4.6835	1.7593		5.3348	5.0364
H11	3.2374	2.1548	4.5506	1.0965	3.5013	2.5777	4.6835	1.7706	5.0364	5.3348		1.7593
H12	3.2374	2.1548	4.5506	1.0965	3.5013	2.5777	4.6835	1.7706	5.3348	5.0364	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.066	C1	C2	H6	118.747
C1	C3	H7	111.353	C1	C3	H9	111.399
C1	C3	H10	111.399	C2	C1	C3	125.066
C2	C1	H5	118.747	C2	C4	H8	111.353
C2	C4	H11	111.399	C2	C4	H12	111.399
C3	C1	H5	116.186	C4	C2	H6	116.186
H7	C3	H9	107.894	H7	C3	H10	107.894
H8	C4	H11	107.894	H8	C4	H12	107.894
H9	C3	H10	106.688	H11	C4	H12	106.688

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

using model chemistry: B1B95/6-31G

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	C	-0.108
2	C	-0.108
3	C	-0.509
4	C	-0.509
5	H	0.133
6	H	0.133
7	H	0.158
8	H	0.158
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.163

	x	y	z
x	5.923	0.480	0.000
y	0.480	8.837	0.000
z	0.000	0.000	4.206

<r²>	111.588
(<r²>)^1/2	10.564

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

using model chemistry: B1B95/6-31G

States and conformations

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