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	hartrees
Energy at 0K	-607.857379
Energy at 298.15K	-607.863860
Nuclear repulsion energy	209.018444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3106	3.19
2	A'	3461	3100	0.40
3	A'	3430	3072	20.24
4	A'	3286	2943	1.34
5	A'	3281	2938	0.30
6	A'	1853	1659	11.91
7	A'	1627	1457	8.23
8	A'	1616	1447	8.78
9	A'	1521	1362	10.77
10	A'	1506	1348	3.81
11	A'	1401	1255	7.83
12	A'	1229	1100	45.67
13	A'	1158	1037	30.15
14	A'	1068	956	12.73
15	A'	991	887	3.95
16	A'	731	654	13.48
17	A'	453	406	6.71
18	A'	330	295	0.69
19	A'	258	231	0.72
20	A"	3439	3080	2.00
21	A"	3426	3068	0.89
22	A"	1618	1449	9.91
23	A"	1602	1434	6.87
24	A"	1123	1006	3.52
25	A"	1117	1000	1.15
26	A"	878	787	25.59
27	A"	438	392	1.28
28	A"	230	206	0.11
29	A"	162	145	0.00
30	A"	117	105	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.236	-1.015	0.000
H2	-2.676	-0.007	0.000
H3	-2.601	-1.558	0.890
H4	-2.601	-1.558	-0.890
C5	0.000	0.167	0.000
H6	-0.200	-1.927	0.000
C7	-0.729	-0.961	0.000
H8	-0.106	2.130	0.892
H9	-0.106	2.130	-0.892
C10	-0.478	1.598	0.000
Cl11	1.796	0.025	0.000
H12	-1.578	1.625	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0996	1.1040	1.1040	2.5295	2.2312	1.5087	3.9017	3.9017	3.1490	4.1639	2.7204
H2	1.0996		1.7895	1.7895	2.6817	3.1331	2.1689	3.4593	3.4593	2.7215	4.4718	1.9667
H3	1.1040	1.7895		1.7791	3.2450	2.5866	2.1567	4.4523	4.7955	3.9056	4.7564	3.4592
H4	1.1040	1.7895	1.7791		3.2450	2.5866	2.1567	4.7955	4.4523	3.9056	4.7564	3.4592
C5	2.5295	2.6817	3.2450	3.2450		2.1033	1.3434	2.1588	2.1588	1.5081	1.8012	2.1486
H6	2.2312	3.1331	2.5866	2.5866	2.1033		1.1004	4.1548	4.1548	3.5352	2.7913	3.8097
C7	1.5087	2.1689	2.1567	2.1567	1.3434	1.1004		3.2774	3.2774	2.5714	2.7101	2.7225
H8	3.9017	3.4593	4.4523	4.7955	2.1588	4.1548	3.2774		1.7839	1.1033	2.9739	1.7939
H9	3.9017	3.4593	4.7955	4.4523	2.1588	4.1548	3.2774	1.7839		1.1033	2.9739	1.7939
C10	3.1490	2.7215	3.9056	3.9056	1.5081	3.5352	2.5714	1.1033	1.1033		2.7643	1.1008
Cl11	4.1639	4.4718	4.7564	4.7564	1.8012	2.7913	2.7101	2.9739	2.9739	2.7643		3.7340
H12	2.7204	1.9667	3.4592	3.4592	2.1486	3.8097	2.7225	1.7939	1.7939	1.1008	3.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	124.862	C1	C7	H6	116.689
H2	C1	H3	108.597	H2	C1	H4	108.597
H2	C1	C7	111.551	H3	C1	H4	107.359
H3	C1	C7	110.309	H4	C1	C7	110.309
C5	C7	H6	118.449	C5	C10	H8	110.554
C5	C10	H9	110.554	C5	C10	H12	109.898
C7	C5	C10	128.684	C7	C5	Cl11	118.318
H8	C10	H9	107.877	H8	C10	H12	108.952
H9	C10	H12	108.952	C10	C5	Cl11	112.998

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)

using model chemistry: LSDA/STO-3G

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	-0.279
2	H	0.101
3	H	0.110
4	H	0.110
5	C	0.017
6	H	0.112
7	C	-0.099
8	H	0.117
9	H	0.117
10	C	-0.279
11	Cl	-0.136
12	H	0.110

	x	y	z	Total
	-2.426	0.261	0.000	2.440
CHELPG
AIM
ESP

	x	y	z
x	6.014	1.018	0.000
y	1.018	4.582	0.000
z	0.000	0.000	1.990

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)