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	hartrees
Energy at 0K	-616.622475
Energy at 298.15K	-616.629412
HF Energy	-616.338122
Nuclear repulsion energy	214.217994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3039	18.15
2	A'	3152	3024	0.77
3	A'	3138	3010	12.42
4	A'	3053	2929	20.49
5	A'	3048	2924	23.92
6	A'	1733	1663	12.00
7	A'	1506	1445	8.61
8	A'	1497	1436	1.14
9	A'	1427	1369	1.43
10	A'	1423	1365	3.34
11	A'	1330	1276	22.29
12	A'	1175	1127	26.67
13	A'	1107	1062	4.50
14	A'	1049	1007	13.73
15	A'	913	876	27.95
16	A'	612	587	23.41
17	A'	527	506	0.17
18	A'	342	328	0.55
19	A'	236	226	1.46
20	A"	3114	2988	10.33
21	A"	3096	2970	17.09
22	A"	1501	1440	5.42
23	A"	1484	1424	9.20
24	A"	1082	1038	0.11
25	A"	1069	1026	1.60
26	A"	830	797	14.28
27	A"	477	458	1.40
28	A"	254	244	1.75
29	A"	196	188	1.43
30	A"	107	103	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	2.635	0.000
Cl2	-1.276	-0.690	0.000
C3	1.853	-1.203	0.000
C4	-0.526	1.925	0.000
H5	-1.145	2.105	0.878
H6	-1.145	2.105	-0.878
C7	0.000	0.530	0.000
C8	1.280	0.174	0.000
H9	1.987	0.997	0.000
H10	1.077	-1.962	0.000
H11	2.485	-1.354	-0.877
H12	2.485	-1.354	0.877

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6788	4.1405	1.0884	1.7715	1.7715	2.1264	2.6493	2.3523	4.6628	4.6324	4.6324
Cl2	3.6788		3.1703	2.7204	2.9329	2.9329	1.7648	2.6981	3.6727	2.6747	3.9179	3.9179
C3	4.1405	3.1703		3.9300	4.5503	4.5503	2.5367	1.4913	2.2036	1.0859	1.0911	1.0911
C4	1.0884	2.7204	3.9300		1.0897	1.0897	1.4915	2.5159	2.6792	4.2053	4.5374	4.5374
H5	1.7715	2.9329	4.5503	1.0897		1.7569	2.1369	3.2226	3.4369	4.7178	5.3128	5.0146
H6	1.7715	2.9329	4.5503	1.0897	1.7569		2.1369	3.2226	3.4369	4.7178	5.0146	5.3128
C7	2.1264	1.7648	2.5367	1.4915	2.1369	2.1369		1.3288	2.0411	2.7149	3.2390	3.2390
C8	2.6493	2.6981	1.4913	2.5159	3.2226	3.2226	1.3288		1.0842	2.1464	2.1342	2.1342
H9	2.3523	3.6727	2.2036	2.6792	3.4369	3.4369	2.0411	1.0842		3.0959	2.5578	2.5578
H10	4.6628	2.6747	1.0859	4.2053	4.7178	4.7178	2.7149	2.1464	3.0959		1.7664	1.7664
H11	4.6324	3.9179	1.0911	4.5374	5.3128	5.0146	3.2390	2.1342	2.5578	1.7664		1.7531
H12	4.6324	3.9179	1.0911	4.5374	5.0146	5.3128	3.2390	2.1342	2.5578	1.7664	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.842	H1	C4	H6	108.842
H1	C4	C7	110.043	Cl2	C7	C4	113.054
Cl2	C7	C8	120.774	C3	C8	C7	128.088
C3	C8	H9	116.761	C4	C7	C8	126.172
H5	C4	H6	107.436	H5	C4	C7	110.802
H6	C4	C7	110.802	C7	C8	H9	115.152
C8	C3	H10	111.819	C8	C3	H11	110.510
C8	C3	H12	110.510	H10	C3	H11	108.466
H10	C3	H12	108.466	H11	C3	H12	106.909

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

using model chemistry: B2PLYP/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	0.098
2	Cl	-0.167
3	C	-0.268
4	C	-0.267
5	H	0.111
6	H	0.111
7	C	0.083
8	C	-0.159
9	H	0.142
10	H	0.113
11	H	0.102
12	H	0.102

	x	y	z
x	11.199	-0.601	0.000
y	-0.601	9.532	0.000
z	0.000	0.000	6.171

<r²>	172.013
(<r²>)^1/2	13.115

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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