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	hartrees
Energy at 0K	-616.849657
Energy at 298.15K
HF Energy	-616.849657
Nuclear repulsion energy	214.525683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3039	18.18
2	A'	3162	3023	1.23
3	A'	3147	3009	12.89
4	A'	3058	2923	21.70
5	A'	3056	2922	22.37
6	A'	1770	1692	13.53
7	A'	1496	1430	10.71
8	A'	1485	1420	0.14
9	A'	1427	1364	1.74
10	A'	1422	1359	5.19
11	A'	1334	1275	23.95
12	A'	1180	1128	24.67
13	A'	1111	1062	5.11
14	A'	1051	1005	18.60
15	A'	922	881	28.17
16	A'	622	595	23.27
17	A'	538	514	0.20
18	A'	347	331	0.65
19	A'	251	239	1.32
20	A"	3123	2986	9.80
21	A"	3110	2973	16.16
22	A"	1493	1427	6.16
23	A"	1480	1415	10.36
24	A"	1074	1027	1.55
25	A"	1068	1021	0.88
26	A"	846	809	14.37
27	A"	482	460	1.61
28	A"	246	235	2.14
29	A"	159	152	1.23
30	A"	91i	87i	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.315	2.630	0.000
Cl2	-1.276	-0.683	0.000
C3	1.846	-1.208	0.000
C4	-0.515	1.925	0.000
H5	-1.132	2.110	0.880
H6	-1.132	2.110	-0.880
C7	0.000	0.524	0.000
C8	1.275	0.169	0.000
H9	1.983	0.990	0.000
H10	1.071	-1.971	0.000
H11	2.477	-1.358	-0.878
H12	2.477	-1.358	0.878

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6755	4.1323	1.0891	1.7717	1.7717	2.1291	2.6416	2.3392	4.6625	4.6208	4.6208
Cl2	3.6755		3.1653	2.7168	2.9318	2.9318	1.7568	2.6890	3.6636	2.6767	3.9128	3.9128
C3	4.1323	3.1653		3.9227	4.5442	4.5442	2.5315	1.4909	2.2027	1.0871	1.0915	1.0915
C4	1.0891	2.7168	3.9227		1.0906	1.0906	1.4920	2.5069	2.6671	4.2059	4.5277	4.5277
H5	1.7717	2.9318	4.5442	1.0906		1.7597	2.1375	3.2144	3.4252	4.7199	5.3049	5.0053
H6	1.7717	2.9318	4.5442	1.0906	1.7597		2.1375	3.2144	3.4252	4.7199	5.0053	5.3049
C7	2.1291	1.7568	2.5315	1.4920	2.1375	2.1375		1.3232	2.0371	2.7152	3.2327	3.2327
C8	2.6416	2.6890	1.4909	2.5069	3.2144	3.2144	1.3232		1.0847	2.1493	2.1328	2.1328
H9	2.3392	3.6636	2.2027	2.6671	3.4252	3.4252	2.0371	1.0847		3.0983	2.5553	2.5553
H10	4.6625	2.6767	1.0871	4.2059	4.7199	4.7199	2.7152	2.1493	3.0983		1.7671	1.7671
H11	4.6208	3.9128	1.0915	4.5277	5.3049	5.0053	3.2327	2.1328	2.5553	1.7671		1.7553
H12	4.6208	3.9128	1.0915	4.5277	5.0053	5.3049	3.2327	2.1328	2.5553	1.7671	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.750	H1	C4	H6	108.750
H1	C4	C7	110.180	Cl2	C7	C4	113.244
Cl2	C7	C8	120.987	C3	C8	C7	128.109
C3	C8	H9	116.687	C4	C7	C8	125.768
H5	C4	H6	107.566	H5	C4	C7	110.759
H6	C4	C7	110.759	C7	C8	H9	115.204
C8	C3	H10	112.019	C8	C3	H11	110.400
C8	C3	H12	110.400	H10	C3	H11	108.413
H10	C3	H12	108.413	H11	C3	H12	107.036

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.089
2	Cl	-0.134
3	C	-0.230
4	C	-0.233
5	H	0.103
6	H	0.103
7	C	0.043
8	C	-0.164
9	H	0.139
10	H	0.100
11	H	0.092
12	H	0.092

	x	y	z	Total
	1.351	1.103	0.000	1.744
CHELPG
AIM
ESP

	x	y	z
x	11.259	-0.609	0.000
y	-0.609	9.483	0.000
z	0.000	0.000	6.196

<r²>	171.305
(<r²>)^1/2	13.088

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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