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	hartrees
Energy at 0K	-157.140050
Energy at 298.15K	-157.147771
Nuclear repulsion energy	115.914155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3013	0.00
2	A	3134	2998	0.00
3	A	3045	2912	0.00
4	A	1764	1688	0.00
5	A	1488	1423	0.00
6	A	1411	1350	0.00
7	A	1328	1270	0.00
8	A	1168	1118	0.00
9	A	882	844	0.00
10	A	503	481	0.00
11	A	3104	2970	38.94
12	A	1477	1413	16.92
13	A	1061	1015	1.98
14	A	997	954	42.40
15	A	245	234	4.73
16	A	176	168	1.64
17	A	3105	2970	0.00
18	A	1477	1413	0.00
19	A	1061	1015	0.00
20	A	755	722	0.00
21	A	232	221	0.00
22	A	3156	3019	83.82
23	A	3134	2998	11.24
24	A	3044	2912	72.72
25	A	1496	1431	23.25
26	A	1412	1351	5.08
27	A	1321	1264	4.33
28	A	1097	1049	4.17
29	A	982	939	15.35
30	A	283	271	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.583	0.000
C2	-0.324	-0.583	0.000
C3	-0.324	1.930	0.000
C4	0.324	-1.930	0.000
H5	1.415	0.571	0.000
H6	-1.415	-0.571	0.000
H7	-1.414	1.848	0.000
H8	1.414	-1.848	0.000
H9	-0.028	2.513	0.879
H10	-0.028	2.513	-0.879
H11	0.028	-2.513	0.879
H12	0.028	-2.513	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3344	1.4951	2.5131	1.0905	2.0873	2.1499	2.6640	2.1500	2.1500	3.2322	3.2322
C2	1.3344		2.5131	1.4951	2.0873	1.0905	2.6640	2.1499	3.2322	3.2322	2.1500	2.1500
C3	1.4951	2.5131		3.9142	2.2071	2.7286	1.0927	4.1588	1.0953	1.0953	4.5432	4.5432
C4	2.5131	1.4951	3.9142		2.7286	2.2071	4.1588	1.0927	4.5432	4.5432	1.0953	1.0953
H5	1.0905	2.0873	2.2071	2.7286		3.0515	3.1036	2.4192	2.5743	2.5743	3.4940	3.4940
H6	2.0873	1.0905	2.7286	2.2071	3.0515		2.4192	3.1036	3.4940	3.4940	2.5743	2.5743
H7	2.1499	2.6640	1.0927	4.1588	3.1036	2.4192		4.6538	1.7704	1.7704	4.6770	4.6770
H8	2.6640	2.1499	4.1588	1.0927	2.4192	3.1036	4.6538		4.6770	4.6770	1.7704	1.7704
H9	2.1500	3.2322	1.0953	4.5432	2.5743	3.4940	1.7704	4.6770		1.7570	5.0271	5.3253
H10	2.1500	3.2322	1.0953	4.5432	2.5743	3.4940	1.7704	4.6770	1.7570		5.3253	5.0271
H11	3.2322	2.1500	4.5432	1.0953	3.4940	2.5743	4.6770	1.7704	5.0271	5.3253		1.7570
H12	3.2322	2.1500	4.5432	1.0953	3.4940	2.5743	4.6770	1.7704	5.3253	5.0271	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.192	C1	C2	H6	118.467
C1	C3	H7	111.412	C1	C3	H9	111.261
C1	C3	H10	111.261	C2	C1	C3	125.192
C2	C1	H5	118.467	C2	C4	H8	111.412
C2	C4	H11	111.261	C2	C4	H12	111.261
C3	C1	H5	116.341	C4	C2	H6	116.341
H7	C3	H9	108.023	H7	C3	H10	108.023
H8	C4	H11	108.023	H8	C4	H12	108.023
H9	C3	H10	106.658	H11	C4	H12	106.658

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

using model chemistry: B1B95/6-31+G**

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	0.072
2	C	0.072
3	C	-0.694
4	C	-0.694
5	H	0.134
6	H	0.134
7	H	0.158
8	H	0.158
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165

	x	y	z
x	6.612	0.430	0.000
y	0.430	9.849	0.000
z	0.000	0.000	5.574

<r²>	111.662
(<r²>)^1/2	10.567

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

using model chemistry: B1B95/6-31+G**

States and conformations

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