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	hartrees
Energy at 0K	-157.120924
Energy at 298.15K	-157.128555
HF Energy	-157.120924
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3073	3012	0.00
2	A_g	3058	2998	0.00
3	A_g	2968	2910	0.00
4	A_g	1720	1687	0.00
5	A_g	1491	1462	0.00
6	A_g	1412	1385	0.00
7	A_g	1318	1292	0.00
8	A_g	1156	1133	0.00
9	A_g	870	852	0.00
10	A_g	495	485	0.00
11	A_u	3016	2957	68.67
12	A_u	1480	1451	10.70
13	A_u	1059	1038	0.00
14	A_u	982	963	25.96
15	A_u	234	229	3.20
16	A_u	173	169	1.18
17	B_g	3016	2957	0.00
18	B_g	1481	1452	0.00
19	B_g	1044	1024	0.00
20	B_g	727	712	0.00
21	B_g	227	222	0.00
22	B_u	3080	3019	111.74
23	B_u	3056	2996	12.85
24	B_u	2967	2909	93.03
25	B_u	1500	1470	13.10
26	B_u	1411	1383	2.28
27	B_u	1317	1291	7.43
28	B_u	1068	1048	1.63
29	B_u	979	960	15.30
30	B_u	278	272	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.586	0.000
C2	-0.326	-0.586	0.000
C3	-0.326	1.941	0.000
C4	0.326	-1.941	0.000
H5	1.423	0.577	0.000
H6	-1.423	-0.577	0.000
H7	-1.423	1.860	0.000
H8	1.423	-1.860	0.000
H9	-0.029	2.531	0.884
H10	-0.029	2.531	-0.884
H11	0.029	-2.531	0.884
H12	0.029	-2.531	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3423	1.5040	2.5279	1.0966	2.1010	2.1636	2.6807	2.1651	2.1651	3.2537	3.2537
C2	1.3423		2.5279	1.5040	2.1010	1.0966	2.6807	2.1636	3.2537	3.2537	2.1651	2.1651
C3	1.5040	2.5279		3.9373	2.2182	2.7471	1.0996	4.1842	1.1032	1.1032	4.5725	4.5725
C4	2.5279	1.5040	3.9373		2.7471	2.2182	4.1842	1.0996	4.5725	4.5725	1.1032	1.1032
H5	1.0966	2.1010	2.2182	2.7471		3.0711	3.1214	2.4370	2.5893	2.5893	3.5192	3.5192
H6	2.1010	1.0966	2.7471	2.2182	3.0711		2.4370	3.1214	3.5192	3.5192	2.5893	2.5893
H7	2.1636	2.6807	1.0996	4.1842	3.1214	2.4370		4.6832	1.7819	1.7819	4.7079	4.7079
H8	2.6807	2.1636	4.1842	1.0996	2.4370	3.1214	4.6832		4.7079	4.7079	1.7819	1.7819
H9	2.1651	3.2537	1.1032	4.5725	2.5893	3.5192	1.7819	4.7079		1.7675	5.0619	5.3616
H10	2.1651	3.2537	1.1032	4.5725	2.5893	3.5192	1.7819	4.7079	1.7675		5.3616	5.0619
H11	3.2537	2.1651	4.5725	1.1032	3.5192	2.5893	4.7079	1.7819	5.0619	5.3616		1.7675
H12	3.2537	2.1651	4.5725	1.1032	3.5192	2.5893	4.7079	1.7819	5.3616	5.0619	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.273	C1	C2	H6	118.922
C1	C3	H7	111.377	C1	C3	H9	111.232
C1	C3	H10	111.232	C2	C1	C3	125.273
C2	C1	H5	118.922	C2	C4	H8	111.377
C2	C4	H11	111.232	C2	C4	H12	111.232
C3	C1	H5	115.805	C4	C2	H6	115.805
H7	C3	H9	108.062	H7	C3	H10	108.062
H8	C4	H11	108.062	H8	C4	H12	108.062
H9	C3	H10	106.679	H11	C4	H12	106.679

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

using model chemistry: B97D3/6-31G*

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	-0.090
2	C	-0.090
3	C	-0.499
4	C	-0.499
5	H	0.119
6	H	0.119
7	H	0.155
8	H	0.155
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

	x	y	z
x	6.116	0.360	0.000
y	0.360	9.323	0.000
z	0.000	0.000	4.401

<r²>	112.508
(<r²>)^1/2	10.607

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

using model chemistry: B97D3/6-31G*

States and conformations

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