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	hartrees
Energy at 0K	-613.887255
Energy at 298.15K	-613.894159
Nuclear repulsion energy	212.726981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3040	14.77
2	A'	3142	3023	1.68
3	A'	3129	3010	10.13
4	A'	3053	2937	14.22
5	A'	3044	2928	19.59
6	A'	1741	1675	11.85
7	A'	1557	1498	12.25
8	A'	1548	1489	0.28
9	A'	1466	1410	7.03
10	A'	1463	1408	5.11
11	A'	1368	1316	24.72
12	A'	1182	1137	18.14
13	A'	1092	1050	15.41
14	A'	1065	1024	12.56
15	A'	912	878	33.58
16	A'	581	559	28.50
17	A'	533	513	0.47
18	A'	344	331	0.71
19	A'	242	233	1.39
20	A"	3108	2990	10.67
21	A"	3084	2967	17.08
22	A"	1557	1498	9.16
23	A"	1539	1481	12.12
24	A"	1116	1073	3.54
25	A"	1102	1061	0.30
26	A"	846	814	16.85
27	A"	471	453	2.13
28	A"	248	239	2.78
29	A"	189	182	1.82
30	A"	108	104	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.271	2.657	0.000
Cl2	-1.278	-0.712	0.000
C3	1.877	-1.189	0.000
C4	-0.551	1.934	0.000
H5	-1.173	2.104	0.886
H6	-1.173	2.104	-0.886
C7	0.000	0.532	0.000
C8	1.288	0.196	0.000
H9	2.000	1.021	0.000
H10	1.096	-1.951	0.000
H11	2.510	-1.335	-0.884
H12	2.510	-1.335	0.884

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7082	4.1677	1.0944	1.7823	1.7823	2.1424	2.6626	2.3798	4.6810	4.6618	4.6618
Cl2	3.7082		3.1912	2.7446	2.9537	2.9537	1.7836	2.7226	3.7078	2.6775	3.9400	3.9400
C3	4.1677	3.1912		3.9559	4.5748	4.5748	2.5464	1.5051	2.2133	1.0917	1.0975	1.0975
C4	1.0944	2.7446	3.9559		1.0958	1.0958	1.5068	2.5305	2.7089	4.2196	4.5652	4.5652
H5	1.7823	2.9537	4.5748	1.0958		1.7719	2.1521	3.2374	3.4672	4.7296	5.3409	5.0389
H6	1.7823	2.9537	4.5748	1.0958	1.7719		2.1521	3.2374	3.4672	4.7296	5.0389	5.3409
C7	2.1424	1.7836	2.5464	1.5068	2.1521	2.1521		1.3313	2.0585	2.7136	3.2510	3.2510
C8	2.6626	2.7226	1.5051	2.5305	3.2374	3.2374	1.3313		1.0891	2.1558	2.1495	2.1495
H9	2.3798	3.7078	2.2133	2.7089	3.4672	3.4672	2.0585	1.0891		3.1064	2.5679	2.5679
H10	4.6810	2.6775	1.0917	4.2196	4.7296	4.7296	2.7136	2.1558	3.1064		1.7787	1.7787
H11	4.6618	3.9400	1.0975	4.5652	5.3409	5.0389	3.2510	2.1495	2.5679	1.7787		1.7689
H12	4.6618	3.9400	1.0975	4.5652	5.0389	5.3409	3.2510	2.1495	2.5679	1.7787	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.933	H1	C4	H6	108.933
H1	C4	C7	109.883	Cl2	C7	C4	112.780
Cl2	C7	C8	121.184	C3	C8	C7	127.628
C3	C8	H9	116.199	C4	C7	C8	126.036
H5	C4	H6	107.906	H5	C4	C7	110.567
H6	C4	C7	110.567	C7	C8	H9	116.174
C8	C3	H10	111.236	C8	C3	H11	110.381
C8	C3	H12	110.381	H10	C3	H11	108.674
H10	C3	H12	108.674	H11	C3	H12	107.389

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

using model chemistry: B3LYP/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	0.206
2	Cl	-0.017
3	C	-0.607
4	C	-0.584
5	H	0.221
6	H	0.221
7	C	-0.123
8	C	-0.156
9	H	0.198
10	H	0.225
11	H	0.207
12	H	0.207

	x	y	z	Total
	1.440	1.179	0.000	1.861
CHELPG
AIM
ESP

	x	y	z
x	9.857	-0.369	0.000
y	-0.369	7.848	0.000
z	0.000	0.000	4.482

<r²>	173.580
(<r²>)^1/2	13.175

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

using model chemistry: B3LYP/3-21G*

States and conformations

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