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	hartrees
Energy at 0K	-616.579263
Energy at 298.15K	-616.571900
HF Energy	-616.842789
Nuclear repulsion energy	213.476964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3039	18.92
2	A'	3135	3025	1.91
3	A'	3119	3010	12.53
4	A'	3033	2927	19.31
5	A'	3027	2921	25.37
6	A'	1745	1684	11.04
7	A'	1492	1440	6.34
8	A'	1483	1431	0.75
9	A'	1417	1367	1.07
10	A'	1411	1361	1.17
11	A'	1322	1276	22.72
12	A'	1161	1121	27.95
13	A'	1099	1060	5.57
14	A'	1041	1005	15.66
15	A'	905	873	29.51
16	A'	604	583	27.19
17	A'	525	507	0.13
18	A'	340	329	0.55
19	A'	234	226	1.51
20	A"	3091	2983	11.02
21	A"	3071	2963	18.03
22	A"	1486	1434	4.64
23	A"	1469	1418	7.49
24	A"	1074	1037	0.47
25	A"	1061	1024	1.08
26	A"	831	802	9.70
27	A"	480	463	0.68
28	A"	253	244	1.33
29	A"	197	190	1.23
30	A"	122	118	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.304	2.642	0.000
Cl2	-1.285	-0.688	0.000
C3	1.867	-1.207	0.000
C4	-0.525	1.929	0.000
H5	-1.148	2.117	0.881
H6	-1.148	2.117	-0.881
C7	0.000	0.528	0.000
C8	1.282	0.169	0.000
H9	1.993	0.994	0.000
H10	1.096	-1.979	0.000
H11	2.505	-1.356	-0.879
H12	2.505	-1.356	0.879

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6900	4.1547	1.0935	1.7781	1.7781	2.1364	2.6595	2.3597	4.6889	4.6483	4.6483
Cl2	3.6900		3.1943	2.7254	2.9428	2.9428	1.7690	2.7062	3.6842	2.7087	3.9480	3.9480
C3	4.1547	3.1943		3.9444	4.5731	4.5731	2.5485	1.4955	2.2050	1.0908	1.0969	1.0969
C4	1.0935	2.7254	3.9444		1.0954	1.0954	1.4967	2.5224	2.6857	4.2313	4.5552	4.5552
H5	1.7781	2.9428	4.5731	1.0954		1.7624	2.1492	3.2363	3.4498	4.7526	5.3391	5.0405
H6	1.7781	2.9428	4.5731	1.0954	1.7624		2.1492	3.2363	3.4498	4.7526	5.0405	5.3391
C7	2.1364	1.7690	2.5485	1.4967	2.1492	2.1492		1.3310	2.0466	2.7360	3.2555	3.2555
C8	2.6595	2.7062	1.4955	2.5224	3.2363	3.2363	1.3310		1.0890	2.1564	2.1440	2.1440
H9	2.3597	3.6842	2.2050	2.6857	3.4498	3.4498	2.0466	1.0890		3.1056	2.5612	2.5612
H10	4.6889	2.7087	1.0908	4.2313	4.7526	4.7526	2.7360	2.1564	3.1056		1.7741	1.7741
H11	4.6483	3.9480	1.0969	4.5552	5.3391	5.0405	3.2555	2.1440	2.5612	1.7741		1.7588
H12	4.6483	3.9480	1.0969	4.5552	5.0405	5.3391	3.2555	2.1440	2.5612	1.7741	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.732	H1	C4	H6	108.732
H1	C4	C7	110.101	Cl2	C7	C4	112.833
Cl2	C7	C8	121.195	C3	C8	C7	128.683
C3	C8	H9	115.843	C4	C7	C8	125.972
H5	C4	H6	107.319	H5	C4	C7	110.935
H6	C4	C7	110.935	C7	C8	H9	115.473
C8	C3	H10	111.954	C8	C3	H11	110.473
C8	C3	H12	110.473	H10	C3	H11	108.463
H10	C3	H12	108.463	H11	C3	H12	106.847

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

using model chemistry: G4

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	0.129
2	Cl	-0.195
3	C	-0.431
4	C	-0.449
5	H	0.143
6	H	0.143
7	C	0.245
8	C	-0.089
9	H	0.098
10	H	0.147
11	H	0.130
12	H	0.130

	x	y	z	Total
	1.378	1.113	0.000	1.772
CHELPG
AIM
ESP

<r²>	172.741
(<r²>)^1/2	13.143

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

using model chemistry: G4

States and conformations

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