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	hartrees
Energy at 0K	-615.108601
Energy at 298.15K	-615.115848
Nuclear repulsion energy	214.743420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2996	24.66
2	A'	3271	2978	1.76
3	A'	3243	2953	19.22
4	A'	3168	2884	26.04
5	A'	3159	2876	37.44
6	A'	1883	1714	13.46
7	A'	1612	1467	7.52
8	A'	1602	1459	1.66
9	A'	1545	1407	1.62
10	A'	1539	1401	0.85
11	A'	1436	1307	26.35
12	A'	1261	1148	28.14
13	A'	1154	1051	2.71
14	A'	1133	1031	14.08
15	A'	970	883	31.61
16	A'	645	587	28.06
17	A'	560	510	0.15
18	A'	364	332	0.72
19	A'	251	229	1.51
20	A"	3222	2933	17.16
21	A"	3198	2911	27.03
22	A"	1606	1462	5.44
23	A"	1591	1448	8.82
24	A"	1175	1069	2.16
25	A"	1167	1063	1.01
26	A"	921	838	14.76
27	A"	524	477	2.57
28	A"	276	251	1.69
29	A"	214	195	1.29
30	A"	120	109	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	2.625	0.000
Cl2	-1.280	-0.685	0.000
C3	1.866	-1.200	0.000
C4	-0.522	1.921	0.000
H5	-1.136	2.099	0.874
H6	-1.136	2.099	-0.874
C7	0.000	0.518	0.000
C8	1.267	0.172	0.000
H9	1.967	0.990	0.000
H10	1.115	-1.975	0.000
H11	2.496	-1.332	-0.873
H12	2.496	-1.332	0.873

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6675	4.1341	1.0816	1.7610	1.7610	2.1282	2.6377	2.3360	4.6721	4.6097	4.6097
Cl2	3.6675		3.1880	2.7142	2.9218	2.9218	1.7567	2.6871	3.6533	2.7210	3.9297	3.9297
C3	4.1341	3.1880		3.9305	4.5459	4.5459	2.5367	1.4970	2.1924	1.0783	1.0849	1.0849
C4	1.0816	2.7142	3.9305		1.0832	1.0832	1.4972	2.5025	2.6578	4.2265	4.5230	4.5230
H5	1.7610	2.9218	4.5459	1.0832		1.7490	2.1344	3.2025	3.4096	4.7365	5.2936	4.9969
H6	1.7610	2.9218	4.5459	1.0832	1.7490		2.1344	3.2025	3.4096	4.7365	4.9969	5.2936
C7	2.1282	1.7567	2.5367	1.4972	2.1344	2.1344		1.3134	2.0225	2.7313	3.2275	3.2275
C8	2.6377	2.6871	1.4970	2.5025	3.2025	3.2025	1.3134		1.0767	2.1518	2.1293	2.1293
H9	2.3360	3.6533	2.1924	2.6578	3.4096	3.4096	2.0225	1.0767		3.0844	2.5361	2.5361
H10	4.6721	2.7210	1.0783	4.2265	4.7365	4.7365	2.7313	2.1518	3.0844		1.7556	1.7556
H11	4.6097	3.9297	1.0849	4.5230	5.2936	4.9969	3.2275	2.1293	2.5361	1.7556		1.7460
H12	4.6097	3.9297	1.0849	4.5230	4.9969	5.2936	3.2275	2.1293	2.5361	1.7556	1.7460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.871	H1	C4	H6	108.871
H1	C4	C7	110.184	Cl2	C7	C4	112.806
Cl2	C7	C8	121.477	C3	C8	C7	128.888
C3	C8	H9	115.863	C4	C7	C8	125.717
H5	C4	H6	107.667	H5	C4	C7	110.591
H6	C4	C7	110.591	C7	C8	H9	115.249
C8	C3	H10	112.325	C8	C3	H11	110.096
C8	C3	H12	110.096	H10	C3	H11	108.503
H10	C3	H12	108.503	H11	C3	H12	107.161

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

using model chemistry: HF/aug-cc-pVTZ

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	H	0.280
2	Cl	-0.411
3	C	-0.830
4	C	-0.847
5	H	0.299
6	H	0.299
7	C	0.904
8	C	-0.660
9	H	0.137
10	H	0.270
11	H	0.279
12	H	0.279

	x	y	z	Total
	1.525	1.161	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	11.464	-0.581	0.000
y	-0.581	9.505	0.000
z	0.000	0.000	6.971

<r²>	171.719
(<r²>)^1/2	13.104

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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