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	hartrees
Energy at 0K	-616.772066
Energy at 298.15K	-616.778950
Nuclear repulsion energy	210.326809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3046	17.33
2	A'	3146	3026	8.70
3	A'	3130	3011	13.03
4	A'	3046	2930	20.50
5	A'	3038	2923	29.39
6	A'	1770	1702	12.70
7	A'	1538	1479	12.15
8	A'	1531	1472	0.99
9	A'	1466	1411	2.48
10	A'	1465	1409	6.88
11	A'	1356	1304	28.92
12	A'	1186	1141	29.94
13	A'	1118	1075	5.77
14	A'	1074	1033	23.25
15	A'	919	884	31.69
16	A'	564	543	32.65
17	A'	518	498	7.07
18	A'	337	324	0.83
19	A'	235	226	1.92
20	A"	3114	2995	14.50
21	A"	3088	2971	23.68
22	A"	1535	1477	10.29
23	A"	1514	1456	12.18
24	A"	1111	1069	2.21
25	A"	1099	1057	0.65
26	A"	848	815	14.18
27	A"	471	453	1.90
28	A"	249	240	2.50
29	A"	193	186	1.63
30	A"	111	107	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.165	2.688	0.000
Cl2	-1.278	-0.786	0.000
C3	1.940	-1.104	0.000
C4	-0.619	1.923	0.000
H5	-1.250	2.073	0.883
H6	-1.250	2.073	-0.883
C7	0.000	0.561	0.000
C8	1.298	0.251	0.000
H9	1.977	1.105	0.000
H10	1.199	-1.906	0.000
H11	2.583	-1.229	-0.882
H12	2.583	-1.229	0.882

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7614	4.1871	1.0954	1.7781	1.7781	2.1334	2.6875	2.4062	4.7085	4.6866	4.6866
Cl2	3.7614		3.2341	2.7876	2.9921	2.9921	1.8564	2.7771	3.7646	2.7185	3.9849	3.9849
C3	4.1871	3.2341		3.9639	4.5886	4.5886	2.5569	1.4996	2.2096	1.0917	1.0981	1.0981
C4	1.0954	2.7876	3.9639		1.0961	1.0961	1.4960	2.5437	2.7219	4.2382	4.5784	4.5784
H5	1.7781	2.9921	4.5886	1.0961		1.7665	2.1517	3.2551	3.4835	4.7549	5.3582	5.0592
H6	1.7781	2.9921	4.5886	1.0961	1.7665		2.1517	3.2551	3.4835	4.7549	5.0592	5.3582
C7	2.1334	1.8564	2.5569	1.4960	2.1517	2.1517		1.3348	2.0509	2.7425	3.2637	3.2637
C8	2.6875	2.7771	1.4996	2.5437	3.2551	3.2551	1.3348		1.0911	2.1589	2.1489	2.1489
H9	2.4062	3.7646	2.2096	2.7219	3.4835	3.4835	2.0509	1.0911		3.1097	2.5675	2.5675
H10	4.7085	2.7185	1.0917	4.2382	4.7549	4.7549	2.7425	2.1589	3.1097		1.7748	1.7748
H11	4.6866	3.9849	1.0981	4.5784	5.3582	5.0592	3.2637	2.1489	2.5675	1.7748		1.7636
H12	4.6866	3.9849	1.0981	4.5784	5.0592	5.3582	3.2637	2.1489	2.5675	1.7748	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.459	H1	C4	H6	108.459
H1	C4	C7	109.868	Cl2	C7	C4	112.062
Cl2	C7	C8	120.081	C3	C8	C7	128.773
C3	C8	H9	116.164	C4	C7	C8	127.857
H5	C4	H6	107.379	H5	C4	C7	111.286
H6	C4	C7	111.286	C7	C8	H9	115.063
C8	C3	H10	111.882	C8	C3	H11	110.682
C8	C3	H12	110.682	H10	C3	H11	108.285
H10	C3	H12	108.285	H11	C3	H12	106.847

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

using model chemistry: B3LYP/6-31G

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	0.154
2	Cl	-0.006
3	C	-0.460
4	C	-0.439
5	H	0.170
6	H	0.170
7	C	-0.145
8	C	-0.065
9	H	0.139
10	H	0.175
11	H	0.153
12	H	0.153

	x	y	z	Total
	1.745	1.570	0.000	2.348
CHELPG
AIM
ESP

	x	y	z
x	10.246	-0.125	0.000
y	-0.125	8.182	0.000
z	0.000	0.000	4.573

<r²>	177.039
(<r²>)^1/2	13.306

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

using model chemistry: B3LYP/6-31G

States and conformations

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