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	hartrees
Energy at 0K	-616.888671
Energy at 298.15K	-616.895556
Nuclear repulsion energy	213.120224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3034	25.85
2	A'	3123	3018	5.98
3	A'	3111	3006	14.86
4	A'	3034	2932	24.05
5	A'	3026	2924	30.46
6	A'	1742	1684	13.02
7	A'	1512	1461	11.21
8	A'	1502	1452	1.27
9	A'	1432	1384	1.61
10	A'	1429	1381	4.11
11	A'	1334	1289	26.97
12	A'	1168	1129	29.68
13	A'	1097	1060	5.52
14	A'	1050	1015	15.51
15	A'	908	877	32.84
16	A'	595	575	31.91
17	A'	526	508	0.14
18	A'	344	332	0.59
19	A'	237	229	1.08
20	A"	3087	2983	17.39
21	A"	3065	2961	25.71
22	A"	1506	1456	8.96
23	A"	1489	1439	11.14
24	A"	1081	1045	0.58
25	A"	1068	1032	0.91
26	A"	825	797	15.79
27	A"	475	459	3.07
28	A"	251	243	2.48
29	A"	192	185	1.67
30	A"	105	101	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.288	2.648	0.000
Cl2	-1.287	-0.698	0.000
C3	1.877	-1.195	0.000
C4	-0.534	1.929	0.000
H5	-1.155	2.113	0.881
H6	-1.155	2.113	-0.881
C7	0.000	0.530	0.000
C8	1.282	0.177	0.000
H9	1.990	1.006	0.000
H10	1.118	-1.977	0.000
H11	2.515	-1.340	-0.878
H12	2.515	-1.340	0.878

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6983	4.1587	1.0921	1.7741	1.7741	2.1372	2.6629	2.3649	4.6984	4.6510	4.6510
Cl2	3.6983		3.2026	2.7329	2.9484	2.9484	1.7789	2.7139	3.6931	2.7235	3.9546	3.9546
C3	4.1587	3.2026		3.9462	4.5733	4.5733	2.5498	1.4961	2.2039	1.0893	1.0954	1.0954
C4	1.0921	2.7329	3.9462		1.0938	1.0938	1.4970	2.5229	2.6872	4.2405	4.5554	4.5554
H5	1.7741	2.9484	4.5733	1.0938		1.7616	2.1482	3.2347	3.4490	4.7610	5.3374	5.0392
H6	1.7741	2.9484	4.5733	1.0938	1.7616		2.1482	3.2347	3.4490	4.7610	5.0392	5.3374
C7	2.1372	1.7789	2.5498	1.4970	2.1482	2.1482		1.3299	2.0460	2.7450	3.2551	3.2551
C8	2.6629	2.7139	1.4961	2.5229	3.2347	3.2347	1.3299		1.0895	2.1603	2.1433	2.1433
H9	2.3649	3.6931	2.2039	2.6872	3.4490	3.4490	2.0460	1.0895		3.1071	2.5589	2.5589
H10	4.6984	2.7235	1.0893	4.2405	4.7610	4.7610	2.7450	2.1603	3.1071		1.7691	1.7691
H11	4.6510	3.9546	1.0954	4.5554	5.3374	5.0392	3.2551	2.1433	2.5589	1.7691		1.7569
H12	4.6510	3.9546	1.0954	4.5554	5.0392	5.3374	3.2551	2.1433	2.5589	1.7691	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.511	H1	C4	H6	108.511
H1	C4	C7	110.296	Cl2	C7	C4	112.796
Cl2	C7	C8	120.937	C3	C8	C7	128.821
C3	C8	H9	116.049	C4	C7	C8	126.267
H5	C4	H6	107.275	H5	C4	C7	111.070
H6	C4	C7	111.070	C7	C8	H9	115.130
C8	C3	H10	112.397	C8	C3	H11	110.643
C8	C3	H12	110.643	H10	C3	H11	108.152
H10	C3	H12	108.152	H11	C3	H12	106.637

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.219	0.147
2	Cl	-0.100	-0.129
3	C	-0.646	-0.303
4	C	-0.604	-0.473
5	H	0.235	0.157
6	H	0.235	0.157
7	C	-0.091	0.076
8	C	-0.133	-0.055
9	H	0.202	0.113
10	H	0.245	0.105
11	H	0.219	0.102
12	H	0.219	0.102

	x	y	z	Total
	1.502	1.185	0.000	1.913
CHELPG
AIM
ESP	1.506	1.225	0.000	1.941

	x	y	z
x	10.971	-0.439	0.000
y	-0.439	8.940	0.000
z	0.000	0.000	5.303

<r²>	173.857
(<r²>)^1/2	13.185

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

using model chemistry: B3LYP/6-311G*

States and conformations

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