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	hartrees
Energy at 0K	-616.834069
Energy at 298.15K
HF Energy	-616.834069
Nuclear repulsion energy	213.997880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3040	18.18
2	A'	3167	3024	1.19
3	A'	3154	3012	12.88
4	A'	3063	2925	20.64
5	A'	3061	2923	22.21
6	A'	1774	1694	15.34
7	A'	1499	1432	12.55
8	A'	1489	1422	0.11
9	A'	1430	1365	1.64
10	A'	1426	1362	7.33
11	A'	1336	1276	26.77
12	A'	1179	1126	27.76
13	A'	1111	1061	5.03
14	A'	1053	1006	17.71
15	A'	922	880	29.97
16	A'	618	590	26.94
17	A'	538	514	0.07
18	A'	349	333	0.65
19	A'	250	239	1.32
20	A"	3131	2990	9.58
21	A"	3117	2977	15.94
22	A"	1496	1428	8.51
23	A"	1482	1415	12.19
24	A"	1077	1029	0.79
25	A"	1071	1022	1.43
26	A"	845	807	16.43
27	A"	478	456	2.56
28	A"	246	235	2.31
29	A"	162	155	1.53
30	A"	78i	74i	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	0.313	2.633	0.000
Cl2	-1.280	-0.690	0.000
C3	1.854	-1.202	0.000
C4	-0.517	1.927	0.000
H5	-1.134	2.112	0.881
H6	-1.134	2.112	-0.881
C7	0.000	0.526	0.000
C8	1.277	0.174	0.000
H9	1.984	0.998	0.000
H10	1.082	-1.969	0.000
H11	2.486	-1.349	-0.879
H12	2.486	-1.349	0.879

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6854	4.1331	1.0903	1.7733	1.7733	2.1304	2.6413	2.3373	4.6661	4.6211	4.6211
Cl2	3.6854		3.1756	2.7257	2.9410	2.9410	1.7655	2.6985	3.6745	2.6861	3.9234	3.9234
C3	4.1331	3.1756		3.9259	4.5488	4.5488	2.5343	1.4921	2.2041	1.0884	1.0928	1.0928
C4	1.0903	2.7257	3.9259		1.0919	1.0919	1.4934	2.5082	2.6677	4.2115	4.5307	4.5307
H5	1.7733	2.9410	4.5488	1.0919		1.7629	2.1401	3.2167	3.4264	4.7272	5.3095	5.0091
H6	1.7733	2.9410	4.5488	1.0919	1.7629		2.1401	3.2167	3.4264	4.7272	5.0091	5.3095
C7	2.1304	1.7655	2.5343	1.4934	2.1401	2.1401		1.3242	2.0391	2.7195	3.2358	3.2358
C8	2.6413	2.6985	1.4921	2.5082	3.2167	3.2167	1.3242		1.0862	2.1518	2.1345	2.1345
H9	2.3373	3.6745	2.2041	2.6677	3.4264	3.4264	2.0391	1.0862		3.1014	2.5566	2.5566
H10	4.6661	2.6861	1.0884	4.2115	4.7272	4.7272	2.7195	2.1518	3.1014		1.7690	1.7690
H11	4.6211	3.9234	1.0928	4.5307	5.3095	5.0091	3.2358	2.1345	2.5566	1.7690		1.7581
H12	4.6211	3.9234	1.0928	4.5307	5.0091	5.3095	3.2358	2.1345	2.5566	1.7690	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.707	H1	C4	H6	108.707
H1	C4	C7	110.109	Cl2	C7	C4	113.259
Cl2	C7	C8	121.053	C3	C8	C7	128.189
C3	C8	H9	116.614	C4	C7	C8	125.688
H5	C4	H6	107.663	H5	C4	C7	110.790
H6	C4	C7	110.790	C7	C8	H9	115.197
C8	C3	H10	112.048	C8	C3	H11	110.374
C8	C3	H12	110.374	H10	C3	H11	108.392
H10	C3	H12	108.392	H11	C3	H12	107.101

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

using model chemistry: wB97X-D/TZVP

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	0.129
2	Cl	-0.107
3	C	-0.374
4	C	-0.338
5	H	0.142
6	H	0.142
7	C	-0.055
8	C	-0.091
9	H	0.150
10	H	0.140
11	H	0.131
12	H	0.131

	x	y	z	Total
	1.410	1.167	0.000	1.831
CHELPG
AIM
ESP

	x	y	z
x	11.124	-0.540	0.000
y	-0.540	9.037	0.000
z	0.000	0.000	6.212

<r²>	172.068
(<r²>)^1/2	13.117

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

using model chemistry: wB97X-D/TZVP

States and conformations

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