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	hartrees
Energy at 0K	-616.780230
Energy at 298.15K	-616.787039
Nuclear repulsion energy	209.717208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3050	26.58
2	A'	3153	3031	9.83
3	A'	3142	3020	17.41
4	A'	3043	2926	24.31
5	A'	3038	2920	31.22
6	A'	1750	1683	16.23
7	A'	1517	1459	18.42
8	A'	1510	1452	3.31
9	A'	1446	1390	6.37
10	A'	1444	1388	15.86
11	A'	1330	1279	26.34
12	A'	1170	1125	30.18
13	A'	1114	1071	6.12
14	A'	1056	1015	24.43
15	A'	906	871	30.86
16	A'	557	536	30.56
17	A'	511	491	3.51
18	A'	329	316	0.97
19	A'	227	219	1.90
20	A"	3127	3006	19.80
21	A"	3104	2984	30.51
22	A"	1517	1458	14.56
23	A"	1495	1437	16.30
24	A"	1091	1049	4.91
25	A"	1080	1038	1.08
26	A"	840	808	23.27
27	A"	461	443	2.81
28	A"	247	238	3.81
29	A"	191	183	2.35
30	A"	113	109	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.162	2.703	0.000
Cl2	-1.279	-0.779	0.000
C3	1.940	-1.124	0.000
C4	-0.621	1.935	0.000
H5	-1.253	2.081	0.885
H6	-1.253	2.081	-0.885
C7	0.000	0.564	0.000
C8	1.306	0.244	0.000
H9	1.993	1.094	0.000
H10	1.189	-1.919	0.000
H11	2.580	-1.252	-0.884
H12	2.580	-1.252	0.884

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7686	4.2200	1.0967	1.7815	1.7815	2.1450	2.7115	2.4369	4.7340	4.7189	4.7189
Cl2	3.7686		3.2377	2.7930	2.9938	2.9938	1.8549	2.7807	3.7704	2.7181	3.9875	3.9875
C3	4.2200	3.2377		3.9900	4.6099	4.6099	2.5718	1.5085	2.2193	1.0933	1.0991	1.0991
C4	1.0967	2.7930	3.9900		1.0973	1.0973	1.5054	2.5638	2.7458	4.2575	4.6030	4.6030
H5	1.7815	2.9938	4.6099	1.0973		1.7703	2.1573	3.2718	3.5059	4.7685	5.3787	5.0793
H6	1.7815	2.9938	4.6099	1.0973	1.7703		2.1573	3.2718	3.5059	4.7685	5.0793	5.3787
C7	2.1450	1.8549	2.5718	1.5054	2.1573	2.1573		1.3447	2.0621	2.7523	3.2766	3.2766
C8	2.7115	2.7807	1.5085	2.5638	3.2718	3.2718	1.3447		1.0925	2.1662	2.1550	2.1550
H9	2.4369	3.7704	2.2193	2.7458	3.5059	3.5059	2.0621	1.0925		3.1183	2.5752	2.5752
H10	4.7340	2.7181	1.0933	4.2575	4.7685	4.7685	2.7523	2.1662	3.1183		1.7785	1.7785
H11	4.7189	3.9875	1.0991	4.6030	5.3787	5.0793	3.2766	2.1550	2.5752	1.7785		1.7685
H12	4.7189	3.9875	1.0991	4.6030	5.0793	5.3787	3.2766	2.1550	2.5752	1.7785	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.578	H1	C4	H6	108.578
H1	C4	C7	110.053	Cl2	C7	C4	112.026
Cl2	C7	C8	119.860	C3	C8	C7	128.591
C3	C8	H9	116.220	C4	C7	C8	128.113
H5	C4	H6	107.542	H5	C4	C7	111.000
H6	C4	C7	111.000	C7	C8	H9	115.189
C8	C3	H10	111.736	C8	C3	H11	110.485
C8	C3	H12	110.485	H10	C3	H11	108.426
H10	C3	H12	108.426	H11	C3	H12	107.136

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

using model chemistry: B3LYP/SDD

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	0.207
2	Cl	-0.122
3	C	-0.659
4	C	-0.647
5	H	0.227
6	H	0.227
7	C	0.036
8	C	-0.135
9	H	0.211
10	H	0.233
11	H	0.211
12	H	0.211

	x	y	z	Total
	1.613	1.521	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	10.055	-0.174	0.000
y	-0.174	7.992	0.000
z	0.000	0.000	4.690

<r²>	177.768
(<r²>)^1/2	13.333

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

using model chemistry: B3LYP/SDD

States and conformations

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