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	hartrees
Energy at 0K	-616.659181
Energy at 298.15K	-616.665884
Nuclear repulsion energy	205.660387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3086	9.91
2	A'	3063	3040	23.82
3	A'	3055	3032	18.26
4	A'	2973	2951	16.29
5	A'	2958	2935	36.80
6	A'	1692	1679	16.76
7	A'	1502	1491	9.22
8	A'	1493	1482	5.48
9	A'	1430	1419	5.97
10	A'	1415	1404	0.63
11	A'	1354	1343	3.87
12	A'	1131	1122	51.20
13	A'	1072	1064	23.39
14	A'	999	992	13.42
15	A'	880	874	21.69
16	A'	628	623	31.11
17	A'	399	396	17.93
18	A'	329	327	0.44
19	A'	254	252	0.67
20	A"	3030	3007	16.00
21	A"	3004	2981	24.95
22	A"	1492	1481	9.52
23	A"	1479	1468	6.57
24	A"	1074	1065	0.11
25	A"	1060	1052	0.00
26	A"	844	838	24.86
27	A"	419	416	4.29
28	A"	221	220	0.21
29	A"	174	173	0.17
30	A"	131	130	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.449	-0.525	0.000
H2	-2.716	0.543	0.000
H3	-2.916	-0.990	0.888
H4	-2.916	-0.990	-0.888
C5	0.000	0.190	0.000
H6	-0.636	-1.811	0.000
C7	-0.950	-0.763	0.000
H8	0.395	2.121	0.888
H9	0.395	2.121	-0.888
C10	-0.099	1.691	0.000
Cl11	1.796	-0.386	0.000
H12	-1.153	2.012	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.1006	1.1059	1.1059	2.5512	2.2230	1.5173	3.9846	3.9846	3.2297	4.2477	2.8485
H2	1.1006		1.7828	1.7828	2.7392	3.1417	2.1962	3.6000	3.6000	2.8579	4.6076	2.1452
H3	1.1059	1.7828		1.7759	3.2687	2.5807	2.1688	4.5432	4.8781	3.9888	4.8332	3.5928
H4	1.1059	1.7828	1.7759		3.2687	2.5807	2.1688	4.8781	4.5432	3.9888	4.8332	3.5928
C5	2.5512	2.7392	3.2687	3.2687		2.1004	1.3459	2.1616	2.1616	1.5041	1.8868	2.1560
H6	2.2230	3.1417	2.5807	2.5807	2.1004		1.0948	4.1612	4.1612	3.5434	2.8194	3.8582
C7	1.5173	2.1962	2.1688	2.1688	1.3459	1.0948		3.3036	3.3036	2.5972	2.7726	2.7820
H8	3.9846	3.6000	4.5432	4.8781	2.1616	4.1612	3.3036		1.7770	1.1038	3.0066	1.7883
H9	3.9846	3.6000	4.8781	4.5432	2.1616	4.1612	3.3036	1.7770		1.1038	3.0066	1.7883
C10	3.2297	2.8579	3.9888	3.9888	1.5041	3.5434	2.5972	1.1038	1.1038		2.8125	1.1016
Cl11	4.2477	4.6076	4.8332	4.8332	1.8868	2.8194	2.7726	3.0066	3.0066	2.8125		3.8017
H12	2.8485	2.1452	3.5928	3.5928	2.1560	3.8582	2.7820	1.7883	1.7883	1.1016	3.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.905	C1	C7	H6	115.698
H2	C1	H3	107.794	H2	C1	H4	107.794
H2	C1	C7	113.084	H3	C1	H4	106.817
H3	C1	C7	110.550	H4	C1	C7	110.550
C5	C7	H6	118.397	C5	C10	H8	111.029
C5	C10	H9	111.029	C5	C10	H12	110.720
C7	C5	C10	131.288	C7	C5	Cl11	117.128
H8	C10	H9	107.204	H8	C10	H12	108.365
H9	C10	H12	108.365	C10	C5	Cl11	111.584

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

using model chemistry: BLYP/6-31G

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	-0.416
2	H	0.133
3	H	0.144
4	H	0.144
5	C	-0.122
6	H	0.127
7	C	-0.026
8	H	0.158
9	H	0.158
10	C	-0.405
11	Cl	-0.037
12	H	0.141

	x	y	z	Total
	-2.612	0.851	0.000	2.747
CHELPG
AIM
ESP

<r²>	193.246
(<r²>)^1/2	13.901

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

using model chemistry: BLYP/6-31G

States and conformations

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