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	hartrees
Energy at 0K	-616.770156
Energy at 298.15K
HF Energy	-616.770156
Nuclear repulsion energy	213.633672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3044	20.66
2	A'	3177	3027	1.52
3	A'	3164	3014	14.03
4	A'	3066	2921	23.08
5	A'	3064	2918	28.22
6	A'	1777	1693	14.94
7	A'	1502	1431	13.13
8	A'	1492	1421	0.24
9	A'	1433	1365	2.42
10	A'	1429	1361	7.16
11	A'	1335	1271	28.18
12	A'	1182	1126	28.22
13	A'	1116	1063	4.53
14	A'	1052	1002	18.95
15	A'	926	882	30.36
16	A'	624	595	26.38
17	A'	538	513	0.23
18	A'	350	334	0.62
19	A'	252	240	1.19
20	A"	3140	2991	10.01
21	A"	3126	2978	16.64
22	A"	1497	1426	8.25
23	A"	1485	1415	12.36
24	A"	1074	1023	0.44
25	A"	1065	1015	1.61
26	A"	840	800	17.37
27	A"	478	455	2.74
28	A"	247	235	2.61
29	A"	165	157	1.59
30	A"	91i	87i	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.328	2.637	0.000
Cl2	-1.287	-0.678	0.000
C3	1.854	-1.222	0.000
C4	-0.509	1.934	0.000
H5	-1.126	2.125	0.883
H6	-1.126	2.125	-0.883
C7	0.000	0.525	0.000
C8	1.282	0.161	0.000
H9	1.996	0.983	0.000
H10	1.078	-1.988	0.000
H11	2.487	-1.373	-0.881
H12	2.487	-1.373	0.881

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6881	4.1494	1.0930	1.7769	1.7769	2.1371	2.6530	2.3488	4.6857	4.6385	4.6385
Cl2	3.6881		3.1880	2.7262	2.9441	2.9441	1.7625	2.7033	3.6802	2.7037	3.9378	3.9378
C3	4.1494	3.1880		3.9425	4.5678	4.5678	2.5473	1.4967	2.2096	1.0911	1.0954	1.0954
C4	1.0930	2.7262	3.9425		1.0945	1.0945	1.4982	2.5201	2.6796	4.2314	4.5486	4.5486
H5	1.7769	2.9441	4.5678	1.0945		1.7667	2.1469	3.2307	3.4402	4.7499	5.3299	5.0294
H6	1.7769	2.9441	4.5678	1.0945	1.7667		2.1469	3.2307	3.4402	4.7499	5.0294	5.3299
C7	2.1371	1.7625	2.5473	1.4982	2.1469	2.1469		1.3327	2.0481	2.7349	3.2504	3.2504
C8	2.6530	2.7033	1.4967	2.5201	3.2307	3.2307	1.3327		1.0888	2.1595	2.1406	2.1406
H9	2.3488	3.6802	2.2096	2.6796	3.4402	3.4402	2.0481	1.0888		3.1105	2.5629	2.5629
H10	4.6857	2.7037	1.0911	4.2314	4.7499	4.7499	2.7349	2.1595	3.1105		1.7725	1.7725
H11	4.6385	3.9378	1.0954	4.5486	5.3299	5.0294	3.2504	2.1406	2.5629	1.7725		1.7619
H12	4.6385	3.9378	1.0954	4.5486	5.0294	5.3299	3.2504	2.1406	2.5629	1.7725	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.647	H1	C4	H6	108.647
H1	C4	C7	110.148	Cl2	C7	C4	113.212
Cl2	C7	C8	121.084	C3	C8	C7	128.307
C3	C8	H9	116.549	C4	C7	C8	125.704
H5	C4	H6	107.626	H5	C4	C7	110.846
H6	C4	C7	110.846	C7	C8	H9	115.145
C8	C3	H10	112.183	C8	C3	H11	110.390
C8	C3	H12	110.390	H10	C3	H11	108.320
H10	C3	H12	108.320	H11	C3	H12	107.069

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

using model chemistry: wB97X-D/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	0.164
2	Cl	0.088
3	C	-0.751
4	C	-0.644
5	H	0.182
6	H	0.182
7	C	0.169
8	C	-0.062
9	H	0.152
10	H	0.179
11	H	0.170
12	H	0.170

	x	y	z	Total
	1.461	1.159	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	11.198	-0.508	0.000
y	-0.508	9.017	0.000
z	0.000	0.000	6.342

<r²>	172.734
(<r²>)^1/2	13.143

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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