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	hartrees
Energy at 0K	-615.108814
Energy at 298.15K	-615.116034
HF Energy	-615.108814
Nuclear repulsion energy	214.751748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2977	24.66
2	A'	3270	2958	1.82
3	A'	3244	2935	19.17
4	A'	3168	2866	26.01
5	A'	3159	2858	37.41
6	A'	1883	1703	13.40
7	A'	1611	1458	7.43
8	A'	1602	1449	1.71
9	A'	1545	1398	1.60
10	A'	1539	1392	0.89
11	A'	1436	1299	26.34
12	A'	1261	1141	28.17
13	A'	1154	1044	2.71
14	A'	1133	1025	14.14
15	A'	970	877	31.60
16	A'	645	584	28.14
17	A'	560	507	0.15
18	A'	364	329	0.72
19	A'	251	227	1.52
20	A"	3222	2914	17.10
21	A"	3198	2893	27.06
22	A"	1606	1453	5.38
23	A"	1591	1439	8.85
24	A"	1175	1063	2.19
25	A"	1167	1056	1.00
26	A"	921	833	14.74
27	A"	524	474	2.58
28	A"	275	249	1.71
29	A"	214	194	1.27
30	A"	120	108	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.298	2.626	0.000
Cl2	-1.280	-0.685	0.000
C3	1.865	-1.200	0.000
C4	-0.523	1.922	0.000
H5	-1.137	2.100	0.874
H6	-1.137	2.100	-0.874
C7	0.000	0.519	0.000
C8	1.267	0.172	0.000
H9	1.967	0.990	0.000
H10	1.115	-1.975	0.000
H11	2.496	-1.332	-0.873
H12	2.496	-1.332	0.873

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6673	4.1345	1.0815	1.7609	1.7609	2.1278	2.6382	2.3366	4.6723	4.6101	4.6101
Cl2	3.6673		3.1869	2.7142	2.9221	2.9221	1.7568	2.6867	3.6529	2.7198	3.9287	3.9287
C3	4.1345	3.1869		3.9307	4.5462	4.5462	2.5367	1.4969	2.1925	1.0783	1.0848	1.0848
C4	1.0815	2.7142	3.9307		1.0832	1.0832	1.4971	2.5031	2.6582	4.2266	4.5233	4.5233
H5	1.7609	2.9221	4.5462	1.0832		1.7489	2.1346	3.2031	3.4101	4.7366	5.2939	4.9972
H6	1.7609	2.9221	4.5462	1.0832	1.7489		2.1346	3.2031	3.4101	4.7366	4.9972	5.2939
C7	2.1278	1.7568	2.5367	1.4971	2.1346	2.1346		1.3135	2.0224	2.7314	3.2274	3.2274
C8	2.6382	2.6867	1.4969	2.5031	3.2031	3.2031	1.3135		1.0767	2.1518	2.1291	2.1291
H9	2.3366	3.6529	2.1925	2.6582	3.4101	3.4101	2.0224	1.0767		3.0845	2.5362	2.5362
H10	4.6723	2.7198	1.0783	4.2266	4.7366	4.7366	2.7314	2.1518	3.0845		1.7556	1.7556
H11	4.6101	3.9287	1.0848	4.5233	5.2939	4.9972	3.2274	2.1291	2.5362	1.7556		1.7458
H12	4.6101	3.9287	1.0848	4.5233	4.9972	5.2939	3.2274	2.1291	2.5362	1.7556	1.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.865	H1	C4	H6	108.865
H1	C4	C7	110.170	Cl2	C7	C4	112.807
Cl2	C7	C8	121.430	C3	C8	C7	128.891
C3	C8	H9	115.886	C4	C7	C8	125.764
H5	C4	H6	107.657	H5	C4	C7	110.608
H6	C4	C7	110.608	C7	C8	H9	115.223
C8	C3	H10	112.332	C8	C3	H11	110.092
C8	C3	H12	110.092	H10	C3	H11	108.507
H10	C3	H12	108.507	H11	C3	H12	107.153

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

using model chemistry: HF/daug-cc-pVTZ

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	0.441
2	Cl	-0.504
3	C	-1.230
4	C	-1.185
5	H	0.328
6	H	0.328
7	C	1.093
8	C	-0.552
9	H	0.630
10	H	0.316
11	H	0.167
12	H	0.167

	x	y	z	Total
	1.525	1.161	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	11.474	-0.585	0.000
y	-0.585	9.521	0.000
z	0.000	0.000	6.984

<r²>	171.697
(<r²>)^1/2	13.103

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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