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	hartrees
Energy at 0K	-616.926557
Energy at 298.15K	-616.933481
HF Energy	-616.926557
Nuclear repulsion energy	213.788381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3033	18.54
2	A'	3119	3018	0.53
3	A'	3103	3003	12.90
4	A'	3026	2928	20.94
5	A'	3019	2921	27.34
6	A'	1729	1673	13.26
7	A'	1494	1445	8.93
8	A'	1484	1436	1.24
9	A'	1419	1373	1.79
10	A'	1415	1369	3.15
11	A'	1325	1282	22.55
12	A'	1162	1124	26.55
13	A'	1093	1057	6.02
14	A'	1044	1010	14.81
15	A'	904	874	30.90
16	A'	597	577	26.72
17	A'	525	508	0.08
18	A'	341	330	0.71
19	A'	233	226	1.51
20	A"	3077	2977	9.89
21	A"	3056	2957	16.55
22	A"	1488	1439	5.30
23	A"	1471	1423	9.82
24	A"	1075	1040	0.07
25	A"	1066	1031	1.49
26	A"	829	802	14.49
27	A"	479	464	2.09
28	A"	253	244	1.88
29	A"	196	190	1.36
30	A"	113	109	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.308	2.635	0.000
Cl2	-1.285	-0.687	0.000
C3	1.865	-1.206	0.000
C4	-0.521	1.928	0.000
H5	-1.140	2.112	0.880
H6	-1.140	2.112	-0.880
C7	0.000	0.525	0.000
C8	1.279	0.170	0.000
H9	1.990	0.990	0.000
H10	1.097	-1.975	0.000
H11	2.499	-1.350	-0.878
H12	2.499	-1.350	0.878

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6843	4.1450	1.0893	1.7726	1.7726	2.1328	2.6499	2.3534	4.6779	4.6321	4.6321
Cl2	3.6843		3.1929	2.7246	2.9375	2.9375	1.7665	2.7037	3.6799	2.7088	3.9412	3.9412
C3	4.1450	3.1929		3.9392	4.5620	4.5620	2.5444	1.4955	2.1995	1.0869	1.0924	1.0924
C4	1.0893	2.7246	3.9392		1.0910	1.0910	1.4970	2.5164	2.6809	4.2259	4.5431	4.5431
H5	1.7726	2.9375	4.5620	1.0910		1.7592	2.1429	3.2243	3.4395	4.7419	5.3213	5.0228
H6	1.7726	2.9375	4.5620	1.0910	1.7592		2.1429	3.2243	3.4395	4.7419	5.0228	5.3213
C7	2.1328	1.7665	2.5444	1.4970	2.1429	2.1429		1.3274	2.0439	2.7305	3.2452	3.2452
C8	2.6499	2.7037	1.4955	2.5164	3.2243	3.2243	1.3274		1.0855	2.1530	2.1376	2.1376
H9	2.3534	3.6799	2.1995	2.6809	3.4395	3.4395	2.0439	1.0855		3.0969	2.5504	2.5504
H10	4.6779	2.7088	1.0869	4.2259	4.7419	4.7419	2.7305	2.1530	3.0969		1.7683	1.7683
H11	4.6321	3.9412	1.0924	4.5431	5.3213	5.0228	3.2452	2.1376	2.5504	1.7683		1.7554
H12	4.6321	3.9412	1.0924	4.5431	5.0228	5.3213	3.2452	2.1376	2.5504	1.7683	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.789	H1	C4	H6	108.789
H1	C4	C7	110.104	Cl2	C7	C4	112.941
Cl2	C7	C8	121.179	C3	C8	C7	128.579
C3	C8	H9	115.996	C4	C7	C8	125.880
H5	C4	H6	107.458	H5	C4	C7	110.812
H6	C4	C7	110.812	C7	C8	H9	115.424
C8	C3	H10	111.998	C8	C3	H11	110.411
C8	C3	H12	110.411	H10	C3	H11	108.468
H10	C3	H12	108.468	H11	C3	H12	106.921

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

using model chemistry: B3LYPultrafine/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	0.217
2	Cl	-0.333
3	C	-0.658
4	C	-0.694
5	H	0.223
6	H	0.223
7	C	0.816
8	C	-0.437
9	H	0.048
10	H	0.201
11	H	0.197
12	H	0.197

	x	y	z	Total
	1.375	1.102	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	12.178	-0.679	0.000
y	-0.679	10.458	0.000
z	0.000	0.000	7.378

<r²>	172.798
(<r²>)^1/2	13.145

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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