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	hartrees
Energy at 0K	-613.772364
Energy at 298.15K	-613.779240
Nuclear repulsion energy	210.555292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3051	9.00
2	A'	3142	3031	4.47
3	A'	3123	3014	8.88
4	A'	3053	2946	12.38
5	A'	3046	2939	17.97
6	A'	1762	1700	13.95
7	A'	1556	1502	12.42
8	A'	1548	1493	0.41
9	A'	1467	1416	7.20
10	A'	1464	1413	5.29
11	A'	1360	1312	29.56
12	A'	1179	1137	25.68
13	A'	1088	1050	12.83
14	A'	1070	1033	19.18
15	A'	907	875	34.17
16	A'	557	537	28.74
17	A'	509	491	9.22
18	A'	328	317	0.86
19	A'	240	231	1.92
20	A"	3111	3001	8.71
21	A"	3088	2979	16.11
22	A"	1559	1504	10.45
23	A"	1537	1483	12.00
24	A"	1116	1077	3.72
25	A"	1104	1065	0.64
26	A"	846	817	15.93
27	A"	456	440	2.08
28	A"	246	238	2.75
29	A"	193	186	2.12
30	A"	122	117	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.084	2.702	0.000
Cl2	-1.250	-0.818	0.000
C3	1.948	-1.065	0.000
C4	-0.671	1.908	0.000
H5	-1.306	2.023	0.886
H6	-1.306	2.023	-0.886
C7	0.000	0.571	0.000
C8	1.296	0.291	0.000
H9	1.966	1.150	0.000
H10	1.197	-1.857	0.000
H11	2.586	-1.182	-0.885
H12	2.586	-1.182	0.885

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7638	4.2030	1.0953	1.7822	1.7822	2.1329	2.6985	2.4394	4.6929	4.7042	4.7042
Cl2	3.7638		3.2071	2.7871	2.9763	2.9763	1.8680	2.7765	3.7699	2.6584	3.9535	3.9535
C3	4.2030	3.2071		3.9627	4.5724	4.5724	2.5436	1.5046	2.2152	1.0912	1.0973	1.0973
C4	1.0953	2.7871	3.9627		1.0956	1.0956	1.4970	2.5469	2.7442	4.2037	4.5767	4.5767
H5	1.7822	2.9763	4.5724	1.0956		1.7720	2.1445	3.2485	3.5000	4.7014	5.3436	5.0417
H6	1.7822	2.9763	4.5724	1.0956	1.7720		2.1445	3.2485	3.5000	4.7014	5.0417	5.3436
C7	2.1329	1.8680	2.5436	1.4970	2.1445	2.1445		1.3257	2.0495	2.7068	3.2470	3.2470
C8	2.6985	2.7765	1.5046	2.5469	3.2485	3.2485	1.3257		1.0895	2.1502	2.1487	2.1487
H9	2.4394	3.7699	2.2152	2.7442	3.5000	3.5000	2.0495	1.0895		3.1037	2.5701	2.5701
H10	4.6929	2.6584	1.0912	4.2037	4.7014	4.7014	2.7068	2.1502	3.1037		1.7800	1.7800
H11	4.7042	3.9535	1.0973	4.5767	5.3436	5.0417	3.2470	2.1487	2.5701	1.7800		1.7695
H12	4.7042	3.9535	1.0973	4.5767	5.0417	5.3436	3.2470	2.1487	2.5701	1.7800	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.874	H1	C4	H6	108.874
H1	C4	C7	109.764	Cl2	C7	C4	111.364
Cl2	C7	C8	119.807	C3	C8	C7	127.860
C3	C8	H9	116.369	C4	C7	C8	128.829
H5	C4	H6	107.934	H5	C4	C7	110.671
H6	C4	C7	110.671	C7	C8	H9	115.771
C8	C3	H10	110.853	C8	C3	H11	110.368
C8	C3	H12	110.368	H10	C3	H11	108.848
H10	C3	H12	108.848	H11	C3	H12	107.472

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

using model chemistry: B3LYP/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	ESP
1	H	0.209	0.160
2	Cl	0.003	-0.164
3	C	-0.609	-0.311
4	C	-0.578	-0.496
5	H	0.227	0.176
6	H	0.227	0.176
7	C	-0.190	0.067
8	C	-0.144	-0.081
9	H	0.204	0.133
10	H	0.232	0.115
11	H	0.209	0.112
12	H	0.209	0.112

	x	y	z	Total
	1.729	1.648	0.000	2.389
CHELPG
AIM
ESP	1.746	1.684	0.000	2.425

	x	y	z
x	9.800	-0.053	0.000
y	-0.053	7.880	0.000
z	0.000	0.000	4.195

<r²>	176.278
(<r²>)^1/2	13.277

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

using model chemistry: B3LYP/3-21G

States and conformations

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