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	hartrees
Energy at 0K	-41.716174
Energy at 298.15K	-41.722967
Nuclear repulsion energy	90.163314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3049	28.07
2	A'	3142	3034	4.29
3	A'	3126	3019	20.86
4	A'	3045	2940	30.88
5	A'	3039	2935	35.84
6	A'	1742	1682	15.30
7	A'	1493	1442	9.07
8	A'	1484	1433	1.94
9	A'	1417	1368	1.86
10	A'	1412	1363	1.82
11	A'	1313	1268	30.92
12	A'	1159	1119	31.79
13	A'	1095	1058	4.68
14	A'	1031	996	18.62
15	A'	902	871	32.60
16	A'	593	573	31.17
17	A'	511	494	0.24
18	A'	330	318	0.59
19	A'	229	221	1.28
20	A"	3107	3001	24.92
21	A"	3086	2980	36.95
22	A"	1489	1438	10.62
23	A"	1470	1419	10.96
24	A"	1064	1027	1.05
25	A"	1054	1018	3.51
26	A"	838	809	25.09
27	A"	458	442	3.09
28	A"	246	237	3.16
29	A"	189	183	2.31
30	A"	113	109	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	1.432	2.091	0.000
Cl2	-1.762	0.156	0.000
C3	0.619	-2.034	0.000
C4	0.338	1.956	0.000
H5	-0.082	2.456	0.891
H6	-0.082	2.456	-0.891
C7	0.000	0.476	0.000
C8	0.901	-0.544	0.000
H9	1.954	-0.236	0.000
H10	-0.460	-2.245	0.000
H11	1.071	-2.513	-0.889
H12	1.071	-2.513	0.889

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7349	4.2044	1.1024	1.7943	1.7943	2.1583	2.6875	2.3844	4.7304	4.7023	4.7023
Cl2	3.7349		3.2352	2.7666	2.9850	2.9850	1.7913	2.7542	3.7372	2.7312	3.9921	3.9921
C3	4.2044	3.2352		4.0006	4.6313	4.6313	2.5854	1.5170	2.2400	1.0992	1.1060	1.1060
C4	1.1024	2.7666	4.0006		1.1043	1.1043	1.5186	2.5630	2.7237	4.2764	4.6152	4.6152
H5	1.7943	2.9850	4.6313	1.1043		1.7817	2.1729	3.2803	3.4908	4.7996	5.4023	5.1007
H6	1.7943	2.9850	4.6313	1.1043	1.7817		2.1729	3.2803	3.4908	4.7996	5.1007	5.4023
C7	2.1583	1.7913	2.5854	1.5186	2.1729	2.1729		1.3611	2.0798	2.7594	3.2967	3.2967
C8	2.6875	2.7542	1.5170	2.5630	3.2803	3.2803	1.3611		1.0969	2.1787	2.1668	2.1668
H9	2.3844	3.7372	2.2400	2.7237	3.4908	3.4908	2.0798	1.0969		3.1407	2.5989	2.5989
H10	4.7304	2.7312	1.0992	4.2764	4.7996	4.7996	2.7594	2.1787	3.1407		1.7903	1.7903
H11	4.7023	3.9921	1.1060	4.6152	5.4023	5.1007	3.2967	2.1668	2.5989	1.7903		1.7780
H12	4.7023	3.9921	1.1060	4.6152	5.1007	5.4023	3.2967	2.1668	2.5989	1.7903	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.795	H1	C4	H6	108.795
H1	C4	C7	109.853	Cl2	C7	C4	113.157
Cl2	C7	C8	121.176	C3	C8	C7	127.790
C3	C8	H9	117.045	C4	C7	C8	125.667
H5	C4	H6	107.546	H5	C4	C7	110.891
H6	C4	C7	110.891	C7	C8	H9	115.165
C8	C3	H10	111.779	C8	C3	H11	110.413
C8	C3	H12	110.413	H10	C3	H11	108.552
H10	C3	H12	108.552	H11	C3	H12	106.983

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

using model chemistry: B3LYP/CEP-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	0.184
2	Cl	-0.096
3	C	-0.522
4	C	-0.528
5	H	0.167
6	H	0.167
7	C	0.109
8	C	-0.293
9	H	0.314
10	H	0.202
11	H	0.148
12	H	0.148

	x	y	z	Total
	1.854	0.204	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	9.664	-1.134	0.000
y	-1.134	9.701	0.000
z	0.000	0.000	4.955

<r²>	129.748
(<r²>)^1/2	11.391

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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