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	hartrees
Energy at 0K	-616.916561
Energy at 298.15K	-616.923486
Nuclear repulsion energy	214.015189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3031	18.52
2	A'	3118	3015	0.51
3	A'	3102	3000	13.21
4	A'	3024	2924	20.52
5	A'	3017	2917	26.73
6	A'	1728	1671	12.99
7	A'	1495	1446	9.73
8	A'	1486	1437	1.37
9	A'	1420	1373	1.77
10	A'	1415	1369	3.26
11	A'	1325	1282	22.30
12	A'	1163	1125	26.43
13	A'	1091	1055	5.90
14	A'	1043	1009	14.60
15	A'	905	875	30.38
16	A'	602	582	24.93
17	A'	526	509	0.10
18	A'	344	333	0.68
19	A'	235	227	1.45
20	A"	3075	2974	9.78
21	A"	3054	2954	16.41
22	A"	1489	1440	5.56
23	A"	1473	1424	10.19
24	A"	1073	1037	0.14
25	A"	1064	1029	1.46
26	A"	828	801	14.65
27	A"	481	466	2.12
28	A"	253	245	1.82
29	A"	194	188	1.37
30	A"	113	109	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.312	2.634	0.000
Cl2	-1.284	-0.683	0.000
C3	1.858	-1.210	0.000
C4	-0.517	1.927	0.000
H5	-1.136	2.116	0.879
H6	-1.136	2.116	-0.879
C7	0.000	0.525	0.000
C8	1.279	0.166	0.000
H9	1.989	0.988	0.000
H10	1.089	-1.978	0.000
H11	2.493	-1.361	-0.877
H12	2.493	-1.361	0.877

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6809	4.1438	1.0895	1.7719	1.7719	2.1322	2.6507	2.3503	4.6777	4.6352	4.6352
Cl2	3.6809		3.1863	2.7203	2.9366	2.9366	1.7626	2.6997	3.6745	2.7039	3.9366	3.9366
C3	4.1438	3.1863		3.9353	4.5609	4.5609	2.5426	1.4934	2.2017	1.0870	1.0930	1.0930
C4	1.0895	2.7203	3.9353		1.0915	1.0915	1.4945	2.5153	2.6765	4.2232	4.5433	4.5433
H5	1.7719	2.9366	4.5609	1.0915		1.7577	2.1432	3.2258	3.4370	4.7420	5.3236	5.0258
H6	1.7719	2.9366	4.5609	1.0915	1.7577		2.1432	3.2258	3.4370	4.7420	5.0258	5.3236
C7	2.1322	1.7626	2.5426	1.4945	2.1432	2.1432		1.3283	2.0422	2.7302	3.2468	3.2468
C8	2.6507	2.6997	1.4934	2.5153	3.2258	3.2258	1.3283		1.0859	2.1530	2.1388	2.1388
H9	2.3503	3.6745	2.2017	2.6765	3.4370	3.4370	2.0422	1.0859		3.0995	2.5566	2.5566
H10	4.6777	2.7039	1.0870	4.2232	4.7420	4.7420	2.7302	2.1530	3.0995		1.7671	1.7671
H11	4.6352	3.9366	1.0930	4.5433	5.3236	5.0258	3.2468	2.1388	2.5566	1.7671		1.7535
H12	4.6352	3.9366	1.0930	4.5433	5.0258	5.3236	3.2468	2.1388	2.5566	1.7671	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.662	H1	C4	H6	108.662
H1	C4	C7	110.217	Cl2	C7	C4	113.013
Cl2	C7	C8	121.075	C3	C8	C7	128.511
C3	C8	H9	116.319	C4	C7	C8	125.912
H5	C4	H6	107.248	H5	C4	C7	110.978
H6	C4	C7	110.978	C7	C8	H9	115.170
C8	C3	H10	112.132	C8	C3	H11	110.618
C8	C3	H12	110.618	H10	C3	H11	108.302
H10	C3	H12	108.302	H11	C3	H12	106.672

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.133
2	Cl	-0.274
3	C	-0.511
4	C	-0.506
5	H	0.164
6	H	0.164
7	C	0.366
8	C	-0.132
9	H	0.124
10	H	0.164
11	H	0.154
12	H	0.154

	x	y	z	Total
	1.353	1.075	0.000	1.728
CHELPG
AIM
ESP

	x	y	z
x	12.018	-0.672	0.000
y	-0.672	10.279	0.000
z	0.000	0.000	7.217

<r²>	172.532
(<r²>)^1/2	13.135

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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