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	hartrees
Energy at 0K	-155.657876
Energy at 298.15K	-155.665566
HF Energy	-155.243642
Nuclear repulsion energy	114.584124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2982	0.00
2	A	3080	2961	0.00
3	A	3014	2897	0.00
4	A	1721	1654	0.00
5	A	1572	1510	0.00
6	A	1477	1419	0.00
7	A	1374	1320	0.00
8	A	1183	1137	0.00
9	A	873	839	0.00
10	A	504	485	0.00
11	A	3065	2946	49.49
12	A	1564	1503	11.61
13	A	1119	1076	0.04
14	A	1004	965	35.38
15	A	242	232	3.64
16	A	160	154	0.69
17	A	3065	2946	0.00
18	A	1564	1503	0.00
19	A	1113	1070	0.00
20	A	757	728	0.00
21	A	203	195	0.00
22	A	3110	2989	59.07
23	A	3078	2959	20.63
24	A	3014	2896	45.45
25	A	1579	1518	12.75
26	A	1476	1419	7.12
27	A	1382	1329	1.67
28	A	1059	1018	4.83
29	A	1011	971	6.07
30	A	289	277	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.000
C2	0.000	-0.672	0.000
C3	-1.258	1.537	0.000
C4	1.258	-1.537	0.000
H5	0.953	1.211	0.000
H6	-0.953	-1.211	0.000
H7	-2.158	0.906	0.000
H8	2.158	-0.906	0.000
H9	-1.288	2.185	0.890
H10	-1.288	2.185	-0.890
H11	1.288	-2.185	0.890
H12	1.288	-2.185	-0.890

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3439	1.5267	2.5422	1.0946	2.1099	2.1709	2.6733	2.1774	2.1774	3.2580	3.2580
C2	1.3439		2.5422	1.5267	2.1099	1.0946	2.6733	2.1709	3.2580	3.2580	2.1774	2.1774
C3	1.5267	2.5422		3.9726	2.2348	2.7647	1.1000	4.1996	1.1011	1.1011	4.5968	4.5968
C4	2.5422	1.5267	3.9726		2.7647	2.2348	4.1996	1.1000	4.5968	4.5968	1.1011	1.1011
H5	1.0946	2.1099	2.2348	2.7647		3.0813	3.1261	2.4353	2.6008	2.6008	3.5264	3.5264
H6	2.1099	1.0946	2.7647	2.2348	3.0813		2.4353	3.1261	3.5264	3.5264	2.6008	2.6008
H7	2.1709	2.6733	1.1000	4.1996	3.1261	2.4353		4.6810	1.7850	1.7850	4.7140	4.7140
H8	2.6733	2.1709	4.1996	1.1000	2.4353	3.1261	4.6810		4.7140	4.7140	1.7850	1.7850
H9	2.1774	3.2580	1.1011	4.5968	2.6008	3.5264	1.7850	4.7140		1.7795	5.0733	5.3763
H10	2.1774	3.2580	1.1011	4.5968	2.6008	3.5264	1.7850	4.7140	1.7795		5.3763	5.0733
H11	3.2580	2.1774	4.5968	1.1011	3.5264	2.6008	4.7140	1.7850	5.0733	5.3763		1.7795
H12	3.2580	2.1774	4.5968	1.1011	3.5264	2.6008	4.7140	1.7850	5.3763	5.0733	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.529	C1	C2	H6	119.476
C1	C3	H7	110.415	C1	C3	H9	110.871
C1	C3	H10	110.871	C2	C1	C3	124.529
C2	C1	H5	119.476	C2	C4	H8	110.415
C2	C4	H11	110.871	C2	C4	H12	110.871
C3	C1	H5	115.995	C4	C2	H6	115.995
H7	C3	H9	108.385	H7	C3	H10	108.385
H8	C4	H11	108.385	H8	C4	H12	108.385
H9	C3	H10	107.817	H11	C4	H12	107.817

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CHCHCH3 (2-Butene, (E)-)

using model chemistry: QCISD/3-21G*

States and conformations

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