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	hartrees
Energy at 0K	-613.441370
Energy at 298.15K	-613.448307
HF Energy	-613.441370
Nuclear repulsion energy	211.846276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3067	7.08
2	A'	3164	3048	4.05
3	A'	3154	3039	6.33
4	A'	3071	2958	10.85
5	A'	3066	2953	14.36
6	A'	1787	1721	14.29
7	A'	1551	1494	15.51
8	A'	1542	1486	0.45
9	A'	1465	1411	10.74
10	A'	1462	1408	10.72
11	A'	1360	1310	30.90
12	A'	1188	1145	26.96
13	A'	1110	1069	5.70
14	A'	1080	1040	28.95
15	A'	922	888	32.78
16	A'	575	554	32.28
17	A'	525	506	3.56
18	A'	334	321	0.79
19	A'	244	235	1.82
20	A"	3140	3024	5.92
21	A"	3120	3006	11.85
22	A"	1553	1496	12.57
23	A"	1532	1476	14.89
24	A"	1115	1074	5.54
25	A"	1105	1064	0.60
26	A"	854	823	18.74
27	A"	467	450	2.71
28	A"	250	241	3.18
29	A"	195	188	2.51
30	A"	120	116	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	0.539	2.538	0.000
Cl2	-1.335	-0.598	0.000
C3	1.790	-1.294	0.000
C4	-0.364	1.924	0.000
H5	-0.952	2.180	0.883
H6	-0.952	2.180	-0.883
C7	0.000	0.496	0.000
C8	1.283	0.101	0.000
H9	2.005	0.867	0.000
H10	0.983	-2.015	0.000
H11	2.410	-1.471	-0.881
H12	2.410	-1.471	0.881

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6538	4.0313	1.0914	1.7691	1.7691	2.1123	2.5479	2.2231	4.5750	4.5116	4.5116
Cl2	3.6538		3.2022	2.7034	2.9403	2.9403	1.7264	2.7103	3.6473	2.7170	3.9459	3.9459
C3	4.0313	3.2022		3.8725	4.5126	4.5126	2.5314	1.4847	2.1713	1.0827	1.0921	1.0921
C4	1.0914	2.7034	3.8725		1.0914	1.0914	1.4742	2.4565	2.5936	4.1633	4.4723	4.4723
H5	1.7691	2.9403	4.5126	1.0914		1.7668	2.1263	3.1768	3.3529	4.7031	5.2674	4.9630
H6	1.7691	2.9403	4.5126	1.0914	1.7668		2.1263	3.1768	3.3529	4.7031	4.9630	5.2674
C7	2.1123	1.7264	2.5314	1.4742	2.1263	2.1263		1.3422	2.0386	2.6965	3.2335	3.2335
C8	2.5479	2.7103	1.4847	2.4565	3.1768	3.1768	1.3422		1.0520	2.1378	2.1263	2.1263
H9	2.2231	3.6473	2.1713	2.5936	3.3529	3.3529	2.0386	1.0520		3.0578	2.5314	2.5314
H10	4.5750	2.7170	1.0827	4.1633	4.7031	4.7031	2.6965	2.1378	3.0578		1.7636	1.7636
H11	4.5116	3.9459	1.0921	4.4723	5.2674	4.9630	3.2335	2.1263	2.5314	1.7636		1.7628
H12	4.5116	3.9459	1.0921	4.4723	4.9630	5.2674	3.2335	2.1263	2.5314	1.7636	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.284	H1	C4	H6	108.284
H1	C4	C7	109.941	Cl2	C7	C4	115.044
Cl2	C7	C8	123.587	C3	C8	C7	127.069
C3	C8	H9	116.702	C4	C7	C8	121.369
H5	C4	H6	108.083	H5	C4	C7	111.076
H6	C4	C7	111.076	C7	C8	H9	116.228
C8	C3	H10	111.794	C8	C3	H11	110.280
C8	C3	H12	110.280	H10	C3	H11	108.374
H10	C3	H12	108.374	H11	C3	H12	107.614

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

using model chemistry: HSEh1PBE/3-21G

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	0.036
3	C	-0.682
4	C	-0.643
5	H	0.251
6	H	0.251
7	C	-0.236
8	C	-0.168
9	H	0.232
10	H	0.255
11	H	0.235
12	H	0.235

	x	y	z	Total
	1.700	1.594	0.000	2.331
CHELPG
AIM
ESP

	x	y	z
x	9.708	-0.123	0.000
y	-0.123	7.799	0.000
z	0.000	0.000	4.198

<r²>	174.214
(<r²>)^1/2	13.199

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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