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	hartrees
Energy at 0K	-616.493338
Energy at 298.15K	-616.500134
HF Energy	-616.493338
Nuclear repulsion energy	213.624106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3038	18.13
2	A'	3059	3022	0.81
3	A'	3053	3016	11.50
4	A'	2966	2930	20.98
5	A'	2959	2923	24.84
6	A'	1680	1660	13.36
7	A'	1439	1421	9.64
8	A'	1428	1411	1.45
9	A'	1361	1344	3.50
10	A'	1356	1340	5.12
11	A'	1273	1258	21.42
12	A'	1128	1114	28.31
13	A'	1082	1069	6.56
14	A'	1002	989	15.52
15	A'	881	871	28.67
16	A'	599	592	23.48
17	A'	514	508	0.26
18	A'	333	329	0.67
19	A'	227	224	1.58
20	A"	3024	2987	8.34
21	A"	3005	2969	13.92
22	A"	1431	1414	5.49
23	A"	1415	1398	10.49
24	A"	1031	1019	0.25
25	A"	1016	1004	1.25
26	A"	790	780	14.42
27	A"	467	462	1.70
28	A"	247	244	1.95
29	A"	190	188	1.73
30	A"	117	115	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.333	2.640	0.000
Cl2	-1.285	-0.674	0.000
C3	1.847	-1.228	0.000
C4	-0.509	1.934	0.000
H5	-1.131	2.128	0.885
H6	-1.131	2.128	-0.885
C7	0.000	0.528	0.000
C8	1.287	0.157	0.000
H9	2.008	0.981	0.000
H10	1.054	-1.985	0.000
H11	2.483	-1.391	-0.883
H12	2.483	-1.391	0.883

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6875	4.1533	1.0979	1.7862	1.7862	2.1380	2.6592	2.3573	4.6809	4.6528	4.6528
Cl2	3.6875		3.1806	2.7216	2.9421	2.9421	1.7594	2.7028	3.6852	2.6821	3.9364	3.9364
C3	4.1533	3.1806		3.9432	4.5731	4.5731	2.5482	1.4942	2.2145	1.0961	1.1009	1.1009
C4	1.0979	2.7216	3.9432		1.0996	1.0996	1.4959	2.5261	2.6910	4.2200	4.5596	4.5596
H5	1.7862	2.9421	4.5731	1.0996		1.7710	2.1502	3.2423	3.4573	4.7411	5.3454	5.0443
H6	1.7862	2.9421	4.5731	1.0996	1.7710		2.1502	3.2423	3.4573	4.7411	5.0443	5.3454
C7	2.1380	1.7594	2.5482	1.4959	2.1502	2.1502		1.3389	2.0582	2.7253	3.2601	3.2601
C8	2.6592	2.7028	1.4942	2.5261	3.2423	3.2423	1.3389		1.0945	2.1552	2.1469	2.1469
H9	2.3573	3.6852	2.2145	2.6910	3.4573	3.4573	2.0582	1.0945		3.1155	2.5750	2.5750
H10	4.6809	2.6821	1.0961	4.2200	4.7411	4.7411	2.7253	2.1552	3.1155		1.7820	1.7820
H11	4.6528	3.9364	1.1009	4.5596	5.3454	5.0443	3.2601	2.1469	2.5750	1.7820		1.7667
H12	4.6528	3.9364	1.1009	4.5596	5.0443	5.3454	3.2601	2.1469	2.5750	1.7820	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.745	H1	C4	H6	108.745
H1	C4	C7	110.080	Cl2	C7	C4	113.200
Cl2	C7	C8	120.863	C3	C8	C7	128.075
C3	C8	H9	116.775	C4	C7	C8	125.936
H5	C4	H6	107.273	H5	C4	C7	110.956
H6	C4	C7	110.956	C7	C8	H9	115.150
C8	C3	H10	111.693	C8	C3	H11	110.725
C8	C3	H12	110.725	H10	C3	H11	108.406
H10	C3	H12	108.406	H11	C3	H12	106.714

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.078
2	Cl	-0.132
3	C	-0.185
4	C	-0.215
5	H	0.099
6	H	0.099
7	C	0.065
8	C	-0.136
9	H	0.077
10	H	0.073
11	H	0.088
12	H	0.088

	x	y	z	Total
	1.185	0.986	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	11.905	-0.817	0.000
y	-0.817	10.264	0.000
z	0.000	0.000	6.775

<r²>	172.697
(<r²>)^1/2	13.141

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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