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	hartrees
Energy at 0K	-616.399133
Energy at 298.15K	-616.405919
Nuclear repulsion energy	212.470316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3043	19.04
2	A'	3079	3028	4.70
3	A'	3072	3021	10.85
4	A'	2981	2932	20.21
5	A'	2974	2925	26.06
6	A'	1703	1675	12.52
7	A'	1474	1449	8.98
8	A'	1464	1440	0.67
9	A'	1391	1368	2.13
10	A'	1387	1365	3.81
11	A'	1289	1267	26.19
12	A'	1141	1122	30.71
13	A'	1095	1077	5.76
14	A'	1016	1000	18.85
15	A'	893	879	30.12
16	A'	598	588	28.21
17	A'	515	507	0.25
18	A'	335	329	0.62
19	A'	230	226	1.50
20	A"	3044	2994	11.10
21	A"	3024	2974	17.45
22	A"	1466	1442	6.83
23	A"	1449	1425	10.08
24	A"	1049	1031	1.49
25	A"	1024	1008	0.56
26	A"	790	777	12.67
27	A"	460	453	1.11
28	A"	247	243	1.80
29	A"	192	188	2.04
30	A"	118	116	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.328	2.651	0.000
Cl2	-1.294	-0.682	0.000
C3	1.864	-1.224	0.000
C4	-0.515	1.940	0.000
H5	-1.141	2.135	0.889
H6	-1.141	2.135	-0.889
C7	0.000	0.531	0.000
C8	1.293	0.161	0.000
H9	2.013	0.991	0.000
H10	1.076	-1.992	0.000
H11	2.506	-1.385	-0.886
H12	2.506	-1.385	0.886

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7070	4.1685	1.1026	1.7921	1.7921	2.1454	2.6713	2.3661	4.7031	4.6709	4.6709
Cl2	3.7070		3.2047	2.7352	2.9584	2.9584	1.7740	2.7216	3.7066	2.7084	3.9649	3.9649
C3	4.1685	3.2047		3.9578	4.5936	4.5936	2.5601	1.4974	2.2195	1.1005	1.1061	1.1061
C4	1.1026	2.7352	3.9578		1.1046	1.1046	1.4996	2.5364	2.7000	4.2411	4.5779	4.5779
H5	1.7921	2.9584	4.5936	1.1046		1.7776	2.1598	3.2579	3.4708	4.7685	5.3700	5.0680
H6	1.7921	2.9584	4.5936	1.1046	1.7776		2.1598	3.2579	3.4708	4.7685	5.0680	5.3700
C7	2.1454	1.7740	2.5601	1.4996	2.1598	2.1598		1.3454	2.0651	2.7429	3.2762	3.2762
C8	2.6713	2.7216	1.4974	2.5364	3.2579	3.2579	1.3454		1.0987	2.1636	2.1548	2.1548
H9	2.3661	3.7066	2.2195	2.7000	3.4708	3.4708	2.0651	1.0987		3.1265	2.5827	2.5827
H10	4.7031	2.7084	1.1005	4.2411	4.7685	4.7685	2.7429	2.1636	3.1265		1.7885	1.7885
H11	4.6709	3.9649	1.1061	4.5779	5.3700	5.0680	3.2762	2.1548	2.5827	1.7885		1.7730
H12	4.6709	3.9649	1.1061	4.5779	5.0680	5.3700	3.2762	2.1548	2.5827	1.7885	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.569	H1	C4	H6	108.569
H1	C4	C7	110.132	Cl2	C7	C4	113.076
Cl2	C7	C8	120.879	C3	C8	C7	128.383
C3	C8	H9	116.667	C4	C7	C8	126.045
H5	C4	H6	107.147	H5	C4	C7	111.159
H6	C4	C7	111.159	C7	C8	H9	114.951
C8	C3	H10	111.869	C8	C3	H11	110.825
C8	C3	H12	110.825	H10	C3	H11	108.290
H10	C3	H12	108.290	H11	C3	H12	106.546

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

using model chemistry: PBEPBEultrafine/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	0.176
2	Cl	-0.033
3	C	-0.537
4	C	-0.527
5	H	0.188
6	H	0.188
7	C	-0.045
8	C	-0.100
9	H	0.148
10	H	0.191
11	H	0.175
12	H	0.175

	x	y	z	Total
	1.353	1.094	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	10.550	-0.583	0.000
y	-0.583	8.695	0.000
z	0.000	0.000	5.033

<r²>	173.957
(<r²>)^1/2	13.189

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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