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	hartrees
Energy at 0K	-616.427746
Energy at 298.15K	-616.434539
Nuclear repulsion energy	212.349422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3069	15.62
2	A'	3072	3054	5.45
3	A'	3068	3050	7.58
4	A'	2968	2951	21.20
5	A'	2961	2944	27.00
6	A'	1698	1688	13.25
7	A'	1412	1404	7.74
8	A'	1400	1392	1.40
9	A'	1343	1335	2.64
10	A'	1339	1332	2.77
11	A'	1255	1248	23.68
12	A'	1126	1119	33.94
13	A'	1096	1089	5.64
14	A'	990	984	18.64
15	A'	880	875	26.29
16	A'	597	594	26.34
17	A'	512	509	0.25
18	A'	333	331	0.70
19	A'	227	225	1.72
20	A"	3038	3020	8.32
21	A"	3018	3000	13.93
22	A"	1405	1396	5.88
23	A"	1386	1378	9.61
24	A"	1019	1013	1.11
25	A"	1000	994	0.68
26	A"	784	779	10.50
27	A"	460	457	1.42
28	A"	246	245	1.66
29	A"	191	190	2.29
30	A"	125	124	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.324	2.659	0.000
Cl2	-1.291	-0.685	0.000
C3	1.860	-1.222	0.000
C4	-0.518	1.940	0.000
H5	-1.150	2.132	0.892
H6	-1.150	2.132	-0.892
C7	0.000	0.534	0.000
C8	1.296	0.163	0.000
H9	2.017	0.999	0.000
H10	1.065	-1.991	0.000
H11	2.506	-1.387	-0.889
H12	2.506	-1.387	0.889

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7134	4.1748	1.1075	1.8016	1.8016	2.1493	2.6793	2.3719	4.7087	4.6827	4.6827
Cl2	3.7134		3.1967	2.7359	2.9582	2.9582	1.7756	2.7217	3.7116	2.6935	3.9624	3.9624
C3	4.1748	3.1967		3.9570	4.5948	4.5948	2.5588	1.4956	2.2265	1.1058	1.1113	1.1113
C4	1.1075	2.7359	3.9570		1.1099	1.1099	1.4979	2.5396	2.7045	4.2374	4.5833	4.5833
H5	1.8016	2.9582	4.5948	1.1099		1.7841	2.1613	3.2645	3.4803	4.7644	5.3784	5.0748
H6	1.8016	2.9582	4.5948	1.1099	1.7841		2.1613	3.2645	3.4803	4.7644	5.0748	5.3784
C7	2.1493	1.7756	2.5588	1.4979	2.1613	2.1613		1.3480	2.0698	2.7405	3.2809	3.2809
C8	2.6793	2.7217	1.4956	2.5396	3.2645	3.2645	1.3480		1.1043	2.1655	2.1581	2.1581
H9	2.3719	3.7116	2.2265	2.7045	3.4803	3.4803	2.0698	1.1043		3.1372	2.5926	2.5926
H10	4.7087	2.6935	1.1058	4.2374	4.7644	4.7644	2.7405	2.1655	3.1372		1.7978	1.7978
H11	4.6827	3.9624	1.1113	4.5833	5.3784	5.0748	3.2809	2.1581	2.5926	1.7978		1.7787
H12	4.6827	3.9624	1.1113	4.5833	5.0748	5.3784	3.2809	2.1581	2.5926	1.7978	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.672	H1	C4	H6	108.672
H1	C4	C7	110.268	Cl2	C7	C4	113.120
Cl2	C7	C8	120.615	C3	C8	C7	128.199
C3	C8	H9	117.027	C4	C7	C8	126.265
H5	C4	H6	106.972	H5	C4	C7	111.075
H6	C4	C7	111.075	C7	C8	H9	114.775
C8	C3	H10	111.823	C8	C3	H11	110.893
C8	C3	H12	110.893	H10	C3	H11	108.357
H10	C3	H12	108.357	H11	C3	H12	106.312

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.036
2	Cl	-0.092
3	C	-0.008
4	C	0.042
5	H	0.059
6	H	0.059
7	C	-0.216
8	C	-0.019
9	H	-0.005
10	H	0.044
11	H	0.050
12	H	0.050

	x	y	z	Total
	1.200	1.031	0.000	1.582
CHELPG
AIM
ESP

	x	y	z
x	10.945	-0.732	0.000
y	-0.732	9.341	0.000
z	0.000	0.000	5.276

<r²>	174.089
(<r²>)^1/2	13.194

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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