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	hartrees
Energy at 0K	-613.765886
Energy at 298.15K	-613.772604
Nuclear repulsion energy	208.023864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3083	8.92
2	A'	3065	3045	18.61
3	A'	3055	3035	12.22
4	A'	2980	2961	10.89
5	A'	2964	2945	25.72
6	A'	1668	1657	13.71
7	A'	1522	1512	10.78
8	A'	1515	1505	4.67
9	A'	1432	1422	7.45
10	A'	1417	1407	0.13
11	A'	1359	1350	2.62
12	A'	1135	1128	53.63
13	A'	1067	1061	10.50
14	A'	980	973	13.08
15	A'	866	860	23.15
16	A'	638	634	23.75
17	A'	414	411	14.21
18	A'	340	337	0.43
19	A'	263	262	0.39
20	A"	3024	3005	11.77
21	A"	2999	2979	18.75
22	A"	1517	1507	9.30
23	A"	1509	1499	6.60
24	A"	1078	1071	0.22
25	A"	1064	1057	0.17
26	A"	834	828	26.27
27	A"	419	416	4.80
28	A"	222	220	0.51
29	A"	174	173	0.22
30	A"	119	118	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.293	-0.949	0.000
H2	-2.728	0.060	0.000
H3	-2.666	-1.488	0.890
H4	-2.666	-1.488	-0.890
C5	0.000	0.173	0.000
H6	-0.283	-1.904	0.000
C7	-0.772	-0.926	0.000
H8	0.006	2.142	0.891
H9	0.006	2.142	-0.891
C10	-0.399	1.633	0.000
Cl11	1.801	-0.046	0.000
H12	-1.494	1.737	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0993	1.1052	1.1052	2.5528	2.2255	1.5214	3.9539	3.9539	3.2024	4.1919	2.8021
H2	1.0993		1.7868	1.7868	2.7299	3.1364	2.1906	3.5493	3.5493	2.8098	4.5294	2.0809
H3	1.1052	1.7868		1.7800	3.2648	2.5783	2.1673	4.5070	4.8463	3.9588	4.7774	3.5442
H4	1.1052	1.7868	1.7800		3.2648	2.5783	2.1673	4.8463	4.5070	3.9588	4.7774	3.5442
C5	2.5528	2.7299	3.2648	3.2648		2.0958	1.3428	2.1615	2.1615	1.5139	1.8138	2.1630
H6	2.2255	3.1364	2.5783	2.5783	2.0958		1.0933	4.1528	4.1528	3.5389	2.7912	3.8368
C7	1.5214	2.1906	2.1673	2.1673	1.3428	1.0933		3.2881	3.2881	2.5862	2.7187	2.7590
H8	3.9539	3.5493	4.5070	4.8463	2.1615	4.1528	3.2881		1.7829	1.1033	2.9671	1.7913
H9	3.9539	3.5493	4.8463	4.5070	2.1615	4.1528	3.2881	1.7829		1.1033	2.9671	1.7913
C10	3.2024	2.8098	3.9588	3.9588	1.5139	3.5389	2.5862	1.1033	1.1033		2.7674	1.1001
Cl11	4.1919	4.5294	4.7774	4.7774	1.8138	2.7912	2.7187	2.9671	2.9671	2.7674		3.7462
H12	2.8021	2.0809	3.5442	3.5442	2.1630	3.8368	2.7590	1.7913	1.7913	1.1001	3.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.952	C1	C7	H6	115.705
H2	C1	H3	108.292	H2	C1	H4	108.292
H2	C1	C7	112.419	H3	C1	H4	107.279
H3	C1	C7	110.198	H4	C1	C7	110.198
C5	C7	H6	118.343	C5	C10	H8	110.373
C5	C10	H9	110.373	C5	C10	H12	110.684
C7	C5	C10	129.633	C7	C5	Cl11	118.149
H8	C10	H9	107.794	H8	C10	H12	108.772
H9	C10	H12	108.772	C10	C5	Cl11	112.218

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

using model chemistry: BLYP/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	C	-0.573
2	H	0.191
3	H	0.199
4	H	0.199
5	C	-0.097
6	H	0.191
7	C	-0.133
8	H	0.212
9	H	0.212
10	C	-0.569
11	Cl	-0.032
12	H	0.199

	x	y	z	Total
	-2.236	0.303	0.000	2.256
CHELPG
AIM
ESP

<r²>	188.918
(<r²>)^1/2	13.745

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

using model chemistry: BLYP/3-21G*

States and conformations

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