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	hartrees
Energy at 0K	-616.848482
Energy at 298.15K	-616.855415
Nuclear repulsion energy	214.364891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3028	24.85
2	A'	3157	3013	3.31
3	A'	3148	3005	13.48
4	A'	3059	2920	23.08
5	A'	3053	2914	28.02
6	A'	1769	1688	13.44
7	A'	1513	1444	12.55
8	A'	1503	1435	1.42
9	A'	1432	1367	3.00
10	A'	1429	1364	5.68
11	A'	1335	1274	28.37
12	A'	1181	1127	32.03
13	A'	1123	1072	4.44
14	A'	1051	1003	16.34
15	A'	920	878	30.87
16	A'	621	593	28.34
17	A'	532	508	0.25
18	A'	346	330	0.53
19	A'	238	227	1.07
20	A"	3123	2981	14.54
21	A"	3103	2962	21.72
22	A"	1507	1438	9.87
23	A"	1490	1422	12.44
24	A"	1081	1031	0.90
25	A"	1068	1019	0.86
26	A"	830	792	17.03
27	A"	482	460	3.53
28	A"	255	243	2.73
29	A"	194	185	1.95
30	A"	106	102	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.316	2.632	0.000
Cl2	-1.282	-0.678	0.000
C3	1.852	-1.211	0.000
C4	-0.514	1.923	0.000
H5	-1.133	2.113	0.880
H6	-1.133	2.113	-0.880
C7	0.000	0.524	0.000
C8	1.278	0.162	0.000
H9	1.991	0.985	0.000
H10	1.082	-1.981	0.000
H11	2.487	-1.364	-0.878
H12	2.487	-1.364	0.878

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6755	4.1388	1.0908	1.7727	1.7727	2.1310	2.6504	2.3496	4.6760	4.6320	4.6320
Cl2	3.6755		3.1793	2.7125	2.9301	2.9301	1.7578	2.6947	3.6714	2.6995	3.9305	3.9305
C3	4.1388	3.1793		3.9270	4.5534	4.5534	2.5382	1.4887	2.2002	1.0886	1.0941	1.0941
C4	1.0908	2.7125	3.9270		1.0927	1.0927	1.4902	2.5121	2.6748	4.2176	4.5368	4.5368
H5	1.7727	2.9301	4.5534	1.0927		1.7602	2.1403	3.2235	3.4361	4.7369	5.3183	5.0194
H6	1.7727	2.9301	4.5534	1.0927	1.7602		2.1403	3.2235	3.4361	4.7369	5.0194	5.3183
C7	2.1310	1.7578	2.5382	1.4902	2.1403	2.1403		1.3284	2.0436	2.7290	3.2440	3.2440
C8	2.6504	2.6947	1.4887	2.5121	3.2235	3.2235	1.3284		1.0883	2.1522	2.1361	2.1361
H9	2.3496	3.6714	2.2002	2.6748	3.4361	3.4361	2.0436	1.0883		3.1016	2.5561	2.5561
H10	4.6760	2.6995	1.0886	4.2176	4.7369	4.7369	2.7290	2.1522	3.1016		1.7676	1.7676
H11	4.6320	3.9305	1.0941	4.5368	5.3183	5.0194	3.2440	2.1361	2.5561	1.7676		1.7553
H12	4.6320	3.9305	1.0941	4.5368	5.0194	5.3183	3.2440	2.1361	2.5561	1.7676	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.555	H1	C4	H6	108.555
H1	C4	C7	110.353	Cl2	C7	C4	113.003
Cl2	C7	C8	121.022	C3	C8	C7	128.491
C3	C8	H9	116.391	C4	C7	C8	125.975
H5	C4	H6	107.307	H5	C4	C7	110.984
H6	C4	C7	110.984	C7	C8	H9	115.118
C8	C3	H10	112.312	C8	C3	H11	110.665
C8	C3	H12	110.665	H10	C3	H11	108.155
H10	C3	H12	108.155	H11	C3	H12	106.677

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

using model chemistry: mPW1PW91/6-311G*

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
1	H	0.234
2	Cl	-0.088
3	C	-0.688
4	C	-0.642
5	H	0.251
6	H	0.251
7	C	-0.119
8	C	-0.146
9	H	0.216
10	H	0.260
11	H	0.235
12	H	0.235

	x	y	z	Total
	1.459	1.134	0.000	1.848
CHELPG
AIM
ESP

<r²>	171.762
(<r²>)^1/2	13.106

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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