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	hartrees
Energy at 0K	-613.776721
Energy at 298.15K	-613.783645
Nuclear repulsion energy	213.454648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3040	13.20
2	A'	3151	3023	0.99
3	A'	3142	3015	8.92
4	A'	3056	2932	13.14
5	A'	3048	2924	17.56
6	A'	1748	1677	12.30
7	A'	1549	1486	14.92
8	A'	1539	1477	0.33
9	A'	1460	1400	9.82
10	A'	1457	1398	8.84
11	A'	1362	1307	25.63
12	A'	1184	1136	19.34
13	A'	1094	1050	8.41
14	A'	1076	1032	21.91
15	A'	920	883	33.15
16	A'	598	573	26.61
17	A'	538	516	0.22
18	A'	346	332	0.71
19	A'	243	233	1.34
20	A"	3120	2993	8.66
21	A"	3098	2972	14.31
22	A"	1548	1485	10.66
23	A"	1532	1470	14.49
24	A"	1111	1066	5.01
25	A"	1097	1053	0.23
26	A"	844	810	19.73
27	A"	476	457	2.73
28	A"	249	239	3.24
29	A"	189	182	2.10
30	A"	107	102	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	0.292	2.648	0.000
Cl2	-1.276	-0.697	0.000
C3	1.859	-1.202	0.000
C4	-0.536	1.932	0.000
H5	-1.157	2.106	0.887
H6	-1.157	2.106	-0.887
C7	0.000	0.528	0.000
C8	1.287	0.185	0.000
H9	2.004	1.006	0.000
H10	1.068	-1.957	0.000
H11	2.491	-1.356	-0.885
H12	2.491	-1.356	0.885

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6948	4.1575	1.0951	1.7835	1.7835	2.1403	2.6571	2.3728	4.6704	4.6537	4.6537
Cl2	3.6948		3.1756	2.7310	2.9429	2.9429	1.7690	2.7106	3.6957	2.6614	3.9253	3.9253
C3	4.1575	3.1756		3.9446	4.5645	4.5645	2.5399	1.5004	2.2127	1.0931	1.0984	1.0984
C4	1.0951	2.7310	3.9446		1.0968	1.0968	1.5025	2.5252	2.7039	4.2068	4.5561	4.5561
H5	1.7835	2.9429	4.5645	1.0968		1.7736	2.1487	3.2335	3.4632	4.7173	5.3330	5.0300
H6	1.7835	2.9429	4.5645	1.0968	1.7736		2.1487	3.2335	3.4632	4.7173	5.0300	5.3330
C7	2.1403	1.7690	2.5399	1.5025	2.1487	2.1487		1.3322	2.0602	2.7051	3.2465	3.2465
C8	2.6571	2.7106	1.5004	2.5252	3.2335	3.2335	1.3322		1.0899	2.1529	2.1465	2.1465
H9	2.3728	3.6957	2.2127	2.7039	3.4632	3.4632	2.0602	1.0899		3.1069	2.5689	2.5689
H10	4.6704	2.6614	1.0931	4.2068	4.7173	4.7173	2.7051	2.1529	3.1069		1.7799	1.7799
H11	4.6537	3.9253	1.0984	4.5561	5.3330	5.0300	3.2465	2.1465	2.5689	1.7799		1.7704
H12	4.6537	3.9253	1.0984	4.5561	5.0300	5.3330	3.2465	2.1465	2.5689	1.7799	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.912	H1	C4	H6	108.912
H1	C4	C7	109.967	Cl2	C7	C4	112.934
Cl2	C7	C8	121.221	C3	C8	C7	127.349
C3	C8	H9	116.455	C4	C7	C8	125.845
H5	C4	H6	107.910	H5	C4	C7	110.543
H6	C4	C7	110.543	C7	C8	H9	116.196
C8	C3	H10	111.253	C8	C3	H11	110.417
C8	C3	H12	110.417	H10	C3	H11	108.625
H10	C3	H12	108.625	H11	C3	H12	107.395

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

using model chemistry: B3PW91/3-21G*

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	0.228
2	Cl	0.003
3	C	-0.672
4	C	-0.645
5	H	0.244
6	H	0.244
7	C	-0.153
8	C	-0.180
9	H	0.224
10	H	0.247
11	H	0.230
12	H	0.230

	x	y	z	Total
	1.430	1.160	0.000	1.842
CHELPG
AIM
ESP

<r²>	172.356
(<r²>)^1/2	13.128

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

using model chemistry: B3PW91/3-21G*

States and conformations

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