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	hartrees
Energy at 0K	-616.803186
Energy at 298.15K	-616.810086
Nuclear repulsion energy	214.098759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3051	16.09
2	A'	3160	3037	3.94
3	A'	3157	3034	7.80
4	A'	3053	2934	20.00
5	A'	3046	2928	25.51
6	A'	1768	1699	13.09
7	A'	1456	1399	8.29
8	A'	1445	1389	1.54
9	A'	1387	1333	2.80
10	A'	1384	1330	3.11
11	A'	1291	1241	24.41
12	A'	1164	1119	33.80
13	A'	1124	1081	3.93
14	A'	1020	981	18.71
15	A'	905	870	24.64
16	A'	618	594	26.29
17	A'	523	503	0.37
18	A'	334	321	0.55
19	A'	223	215	1.66
20	A"	3129	3008	8.34
21	A"	3109	2988	14.21
22	A"	1452	1395	6.38
23	A"	1432	1377	9.72
24	A"	1051	1010	0.92
25	A"	1040	999	0.91
26	A"	819	788	10.90
27	A"	476	457	1.51
28	A"	252	242	1.85
29	A"	194	186	1.96
30	A"	129	124	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.322	2.638	0.000
Cl2	-1.280	-0.678	0.000
C3	1.845	-1.217	0.000
C4	-0.514	1.927	0.000
H5	-1.138	2.115	0.885
H6	-1.138	2.115	-0.885
C7	0.000	0.528	0.000
C8	1.284	0.162	0.000
H9	2.000	0.989	0.000
H10	1.055	-1.977	0.000
H11	2.483	-1.378	-0.883
H12	2.483	-1.378	0.883

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6826	4.1448	1.0975	1.7862	1.7862	2.1344	2.6568	2.3528	4.6731	4.6449	4.6449
Cl2	3.6826		3.1705	2.7150	2.9331	2.9331	1.7585	2.6974	3.6791	2.6722	3.9275	3.9275
C3	4.1448	3.1705		3.9299	4.5588	4.5588	2.5393	1.4882	2.2113	1.0958	1.1010	1.1010
C4	1.0975	2.7150	3.9299		1.0997	1.0997	1.4899	2.5193	2.6830	4.2074	4.5472	4.5472
H5	1.7862	2.9331	4.5588	1.0997		1.7704	2.1441	3.2351	3.4499	4.7266	5.3326	5.0310
H6	1.7862	2.9331	4.5588	1.0997	1.7704		2.1441	3.2351	3.4499	4.7266	5.0310	5.3326
C7	2.1344	1.7585	2.5393	1.4899	2.1441	2.1441		1.3351	2.0525	2.7185	3.2520	3.2520
C8	2.6568	2.6974	1.4882	2.5193	3.2351	3.2351	1.3351		1.0944	2.1508	2.1415	2.1415
H9	2.3528	3.6791	2.2113	2.6830	3.4499	3.4499	2.0525	1.0944		3.1129	2.5716	2.5716
H10	4.6731	2.6722	1.0958	4.2074	4.7266	4.7266	2.7185	2.1508	3.1129		1.7821	1.7821
H11	4.6449	3.9275	1.1010	4.5472	5.3326	5.0310	3.2520	2.1415	2.5716	1.7821		1.7654
H12	4.6449	3.9275	1.1010	4.5472	5.0310	5.3326	3.2520	2.1415	2.5716	1.7821	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.769	H1	C4	H6	108.769
H1	C4	C7	110.238	Cl2	C7	C4	113.136
Cl2	C7	C8	120.757	C3	C8	C7	128.083
C3	C8	H9	116.974	C4	C7	C8	126.107
H5	C4	H6	107.213	H5	C4	C7	110.881
H6	C4	C7	110.881	C7	C8	H9	114.943
C8	C3	H10	111.783	C8	C3	H11	110.716
C8	C3	H12	110.716	H10	C3	H11	108.427
H10	C3	H12	108.427	H11	C3	H12	106.592

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

using model chemistry: B1B95/cc-pVDZ

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	0.035
2	Cl	-0.096
3	C	0.009
4	C	0.064
5	H	0.057
6	H	0.057
7	C	-0.238
8	C	-0.030
9	H	0.000
10	H	0.045
11	H	0.049
12	H	0.049

	x	y	z	Total
	1.257	1.061	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	10.559	-0.649	0.000
y	-0.649	8.890	0.000
z	0.000	0.000	5.157

<r²>	171.534
(<r²>)^1/2	13.097

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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