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	hartrees
Energy at 0K	-616.773388
Energy at 298.15K	-616.780290
Nuclear repulsion energy	214.457141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3032	19.98
2	A'	3179	3018	1.32
3	A'	3172	3011	11.80
4	A'	3077	2921	18.90
5	A'	3070	2914	24.02
6	A'	1782	1691	12.21
7	A'	1519	1442	8.79
8	A'	1510	1433	1.20
9	A'	1440	1367	3.18
10	A'	1434	1362	3.36
11	A'	1330	1262	26.33
12	A'	1183	1123	31.59
13	A'	1129	1072	3.30
14	A'	1049	996	17.66
15	A'	922	875	27.91
16	A'	624	592	27.61
17	A'	527	500	0.40
18	A'	338	321	0.45
19	A'	224	212	1.50
20	A"	3147	2987	10.88
21	A"	3127	2968	17.45
22	A"	1514	1438	7.11
23	A"	1498	1422	10.07
24	A"	1082	1028	1.04
25	A"	1068	1014	0.81
26	A"	831	789	12.87
27	A"	479	455	1.25
28	A"	254	241	1.86
29	A"	195	185	1.70
30	A"	122	116	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.325	2.629	0.000
Cl2	-1.281	-0.674	0.000
C3	1.845	-1.218	0.000
C4	-0.509	1.925	0.000
H5	-1.128	2.117	0.881
H6	-1.128	2.117	-0.881
C7	0.000	0.524	0.000
C8	1.280	0.160	0.000
H9	1.995	0.980	0.000
H10	1.063	-1.977	0.000
H11	2.478	-1.376	-0.879
H12	2.478	-1.376	0.879

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6732	4.1366	1.0917	1.7750	1.7750	2.1299	2.6476	2.3470	4.6651	4.6315	4.6315
Cl2	3.6732		3.1725	2.7118	2.9310	2.9310	1.7542	2.6935	3.6698	2.6814	3.9236	3.9236
C3	4.1366	3.1725		3.9273	4.5538	4.5538	2.5375	1.4891	2.2032	1.0898	1.0948	1.0948
C4	1.0917	2.7118	3.9273		1.0935	1.0935	1.4909	2.5139	2.6768	4.2074	4.5384	4.5384
H5	1.7750	2.9310	4.5538	1.0935		1.7620	2.1414	3.2259	3.4384	4.7264	5.3201	5.0206
H6	1.7750	2.9310	4.5538	1.0935	1.7620		2.1414	3.2259	3.4384	4.7264	5.0206	5.3201
C7	2.1299	1.7542	2.5375	1.4909	2.1414	2.1414		1.3310	2.0463	2.7179	3.2442	3.2442
C8	2.6476	2.6935	1.4891	2.5139	3.2259	3.2259	1.3310		1.0878	2.1482	2.1370	2.1370
H9	2.3470	3.6698	2.2032	2.6768	3.4384	3.4384	2.0463	1.0878		3.1006	2.5606	2.5606
H10	4.6651	2.6814	1.0898	4.2074	4.7264	4.7264	2.7179	2.1482	3.1006		1.7712	1.7712
H11	4.6315	3.9236	1.0948	4.5384	5.3201	5.0206	3.2442	2.1370	2.5606	1.7712		1.7578
H12	4.6315	3.9236	1.0948	4.5384	5.0206	5.3201	3.2442	2.1370	2.5606	1.7712	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.640	H1	C4	H6	108.640
H1	C4	C7	110.166	Cl2	C7	C4	113.121
Cl2	C7	C8	121.013	C3	C8	C7	128.165
C3	C8	H9	116.648	C4	C7	C8	125.866
H5	C4	H6	107.350	H5	C4	C7	110.976
H6	C4	C7	110.976	C7	C8	H9	115.187
C8	C3	H10	111.874	C8	C3	H11	110.662
C8	C3	H12	110.662	H10	C3	H11	108.335
H10	C3	H12	108.335	H11	C3	H12	106.795

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

using model chemistry: B1B95/6-31G*

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	0.180
2	Cl	-0.032
3	C	-0.538
4	C	-0.522
5	H	0.192
6	H	0.192
7	C	-0.070
8	C	-0.119
9	H	0.163
10	H	0.197
11	H	0.179
12	H	0.179

	x	y	z	Total
	1.386	1.108	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	10.174	-0.512	0.000
y	-0.512	8.255	0.000
z	0.000	0.000	4.935

<r²>	171.104
(<r²>)^1/2	13.081

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

using model chemistry: B1B95/6-31G*

States and conformations

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