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	hartrees
Energy at 0K	-616.806402
Energy at 298.15K	-616.813333
Nuclear repulsion energy	214.078508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3035	19.45
2	A'	3174	3021	1.25
3	A'	3165	3013	11.55
4	A'	3068	2920	22.03
5	A'	3062	2914	26.36
6	A'	1765	1680	14.78
7	A'	1499	1427	12.18
8	A'	1489	1417	1.80
9	A'	1424	1356	4.54
10	A'	1420	1352	5.45
11	A'	1325	1261	27.80
12	A'	1177	1120	33.25
13	A'	1122	1068	4.24
14	A'	1044	993	16.59
15	A'	919	875	30.69
16	A'	626	595	26.53
17	A'	531	505	0.36
18	A'	346	330	0.63
19	A'	235	224	1.41
20	A"	3140	2989	8.50
21	A"	3121	2970	14.55
22	A"	1493	1421	8.47
23	A"	1478	1406	12.20
24	A"	1073	1022	0.27
25	A"	1061	1010	1.54
26	A"	828	789	18.03
27	A"	482	459	2.79
28	A"	255	243	2.50
29	A"	194	185	1.99
30	A"	110	105	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.330	2.631	0.000
Cl2	-1.285	-0.673	0.000
C3	1.848	-1.223	0.000
C4	-0.507	1.930	0.000
H5	-1.126	2.121	0.882
H6	-1.126	2.121	-0.882
C7	0.000	0.525	0.000
C8	1.283	0.157	0.000
H9	1.998	0.978	0.000
H10	1.068	-1.984	0.000
H11	2.482	-1.379	-0.879
H12	2.482	-1.379	0.879

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6779	4.1424	1.0920	1.7763	1.7763	2.1318	2.6512	2.3485	4.6739	4.6357	4.6357
Cl2	3.6779		3.1814	2.7167	2.9347	2.9347	1.7571	2.6987	3.6749	2.6936	3.9324	3.9324
C3	4.1424	3.1814		3.9354	4.5612	4.5612	2.5439	1.4914	2.2059	1.0902	1.0951	1.0951
C4	1.0920	2.7167	3.9354		1.0939	1.0939	1.4935	2.5190	2.6797	4.2188	4.5452	4.5452
H5	1.7763	2.9347	4.5612	1.0939		1.7635	2.1431	3.2303	3.4409	4.7374	5.3264	5.0268
H6	1.7763	2.9347	4.5612	1.0939	1.7635		2.1431	3.2303	3.4409	4.7374	5.0268	5.3264
C7	2.1318	1.7571	2.5439	1.4935	2.1431	2.1431		1.3343	2.0485	2.7268	3.2496	3.2496
C8	2.6512	2.6987	1.4914	2.5190	3.2303	3.2303	1.3343		1.0888	2.1519	2.1384	2.1384
H9	2.3485	3.6749	2.2059	2.6797	3.4409	3.4409	2.0485	1.0888		3.1046	2.5623	2.5623
H10	4.6739	2.6936	1.0902	4.2188	4.7374	4.7374	2.7268	2.1519	3.1046		1.7715	1.7715
H11	4.6357	3.9324	1.0951	4.5452	5.3264	5.0268	3.2496	2.1384	2.5623	1.7715		1.7588
H12	4.6357	3.9324	1.0951	4.5452	5.0268	5.3264	3.2496	2.1384	2.5623	1.7715	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.704	H1	C4	H6	108.704
H1	C4	C7	110.112	Cl2	C7	C4	113.138
Cl2	C7	C8	121.003	C3	C8	C7	128.298
C3	C8	H9	116.644	C4	C7	C8	125.860
H5	C4	H6	107.433	H5	C4	C7	110.902
H6	C4	C7	110.902	C7	C8	H9	115.058
C8	C3	H10	111.993	C8	C3	H11	110.594
C8	C3	H12	110.594	H10	C3	H11	108.320
H10	C3	H12	108.320	H11	C3	H12	106.840

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

using model chemistry: mPW1PW91/6-31+G**

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	0.174
2	Cl	0.136
3	C	-0.835
4	C	-0.741
5	H	0.192
6	H	0.192
7	C	0.259
8	C	-0.085
9	H	0.161
10	H	0.189
11	H	0.180
12	H	0.180

	x	y	z	Total
	1.413	1.118	0.000	1.802
CHELPG
AIM
ESP

<r²>	172.107
(<r²>)^1/2	13.119

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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