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	hartrees
Energy at 0K	-616.825211
Energy at 298.15K	-616.831988
HF Energy	-616.825211
Nuclear repulsion energy	213.638922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3044	24.65
2	A'	3069	3029	0.83
3	A'	3057	3017	15.64
4	A'	2972	2934	26.24
5	A'	2964	2926	34.89
6	A'	1683	1661	13.54
7	A'	1463	1444	8.43
8	A'	1452	1433	1.56
9	A'	1385	1367	1.84
10	A'	1379	1361	2.36
11	A'	1294	1277	21.90
12	A'	1133	1119	27.37
13	A'	1072	1059	7.26
14	A'	1018	1004	13.51
15	A'	885	874	31.99
16	A'	587	579	26.42
17	A'	515	508	0.11
18	A'	340	336	0.77
19	A'	228	225	1.59
20	A"	3028	2988	12.54
21	A"	3006	2967	20.08
22	A"	1457	1438	4.96
23	A"	1441	1422	9.55
24	A"	1047	1034	0.01
25	A"	1031	1017	1.28
26	A"	796	785	15.06
27	A"	465	459	1.98
28	A"	245	241	1.83
29	A"	183	181	1.49
30	A"	96	95	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.325	2.637	0.000
Cl2	-1.287	-0.677	0.000
C3	1.855	-1.222	0.000
C4	-0.512	1.932	0.000
H5	-1.133	2.123	0.882
H6	-1.133	2.123	-0.882
C7	0.000	0.526	0.000
C8	1.285	0.160	0.000
H9	2.000	0.983	0.000
H10	1.074	-1.985	0.000
H11	2.491	-1.378	-0.880
H12	2.491	-1.378	0.880

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6853	4.1510	1.0937	1.7797	1.7797	2.1361	2.6564	2.3539	4.6822	4.6465	4.6465
Cl2	3.6853		3.1888	2.7222	2.9399	2.9399	1.7617	2.7048	3.6824	2.6996	3.9422	3.9422
C3	4.1510	3.1888		3.9430	4.5707	4.5707	2.5483	1.4948	2.2096	1.0914	1.0974	1.0974
C4	1.0937	2.7222	3.9430		1.0958	1.0958	1.4966	2.5234	2.6847	4.2260	4.5552	4.5552
H5	1.7797	2.9399	4.5707	1.0958		1.7648	2.1478	3.2367	3.4483	4.7461	5.3384	5.0389
H6	1.7797	2.9399	4.5707	1.0958	1.7648		2.1478	3.2367	3.4483	4.7461	5.0389	5.3384
C7	2.1361	1.7617	2.5483	1.4966	2.1478	2.1478		1.3358	2.0514	2.7309	3.2566	3.2566
C8	2.6564	2.7048	1.4948	2.5234	3.2367	3.2367	1.3358		1.0902	2.1552	2.1440	2.1440
H9	2.3539	3.6824	2.2096	2.6847	3.4483	3.4483	2.0514	1.0902		3.1088	2.5676	2.5676
H10	4.6822	2.6996	1.0914	4.2260	4.7461	4.7461	2.7309	2.1552	3.1088		1.7746	1.7746
H11	4.6465	3.9422	1.0974	4.5552	5.3384	5.0389	3.2566	2.1440	2.5676	1.7746		1.7608
H12	4.6465	3.9422	1.0974	4.5552	5.0389	5.3384	3.2566	2.1440	2.5676	1.7746	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.728	H1	C4	H6	108.728
H1	C4	C7	110.096	Cl2	C7	C4	113.122
Cl2	C7	C8	121.031	C3	C8	C7	128.249
C3	C8	H9	116.642	C4	C7	C8	125.847
H5	C4	H6	107.332	H5	C4	C7	110.935
H6	C4	C7	110.935	C7	C8	H9	115.109
C8	C3	H10	111.897	C8	C3	H11	110.649
C8	C3	H12	110.649	H10	C3	H11	108.345
H10	C3	H12	108.345	H11	C3	H12	106.778

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.106
2	Cl	-0.277
3	C	-0.430
4	C	-0.425
5	H	0.138
6	H	0.138
7	C	0.417
8	C	-0.159
9	H	0.097
10	H	0.137
11	H	0.129
12	H	0.129

	x	y	z	Total
	1.305	1.049	0.000	1.674
CHELPG
AIM
ESP

	x	y	z
x	12.322	-0.751	0.000
y	-0.751	10.646	0.000
z	0.000	0.000	7.382

<r²>	172.843
(<r²>)^1/2	13.147

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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