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	hartrees
Energy at 0K	-616.840713
Energy at 298.15K	-616.847559
Nuclear repulsion energy	210.194334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3063	9.68
2	A'	3143	3031	21.21
3	A'	3130	3018	12.57
4	A'	3045	2936	16.53
5	A'	3032	2923	34.50
6	A'	1731	1669	13.86
7	A'	1500	1447	10.20
8	A'	1489	1436	6.03
9	A'	1428	1377	6.33
10	A'	1418	1367	1.19
11	A'	1357	1308	1.66
12	A'	1151	1110	37.45
13	A'	1084	1045	33.56
14	A'	1009	973	10.32
15	A'	914	881	22.43
16	A'	671	647	24.92
17	A'	434	419	9.95
18	A'	349	337	0.34
19	A'	270	261	0.38
20	A"	3101	2990	10.35
21	A"	3078	2967	16.99
22	A"	1488	1434	11.80
23	A"	1480	1427	4.82
24	A"	1067	1028	1.03
25	A"	1060	1022	0.54
26	A"	852	822	18.70
27	A"	444	428	5.27
28	A"	231	223	0.65
29	A"	171	165	0.40
30	A"	125	121	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.219	-1.058	0.000
H2	-2.719	-0.087	0.000
H3	-2.564	-1.614	0.881
H4	-2.564	-1.614	-0.881
C5	0.000	0.175	0.000
H6	-0.178	-1.895	0.000
C7	-0.719	-0.952	0.000
H8	-0.091	2.129	0.883
H9	-0.091	2.129	-0.883
C10	-0.467	1.600	0.000
Cl11	1.776	0.041	0.000
H12	-1.557	1.658	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0921	1.0972	1.0972	2.5384	2.2066	1.5037	3.9321	3.9321	3.1828	4.1435	2.7948
H2	1.0921		1.7694	1.7694	2.7320	3.1195	2.1795	3.5493	3.5493	2.8139	4.4974	2.0963
H3	1.0972	1.7694		1.7612	3.2480	2.5592	2.1488	4.4859	4.8199	3.9368	4.7278	3.5343
H4	1.0972	1.7694	1.7612		3.2480	2.5592	2.1488	4.8199	4.4859	3.9368	4.7278	3.5343
C5	2.5384	2.7320	3.2480	3.2480		2.0783	1.3370	2.1458	2.1458	1.4990	1.7812	2.1504
H6	2.2066	3.1195	2.5592	2.5592	2.0783		1.0877	4.1210	4.1210	3.5071	2.7512	3.8119
C7	1.5037	2.1795	2.1488	2.1488	1.3370	1.0877		3.2659	3.2659	2.5641	2.6857	2.7413
H8	3.9321	3.5493	4.4859	4.8199	2.1458	4.1210	3.2659		1.7650	1.0956	2.9366	1.7752
H9	3.9321	3.5493	4.8199	4.4859	2.1458	4.1210	3.2659	1.7650		1.0956	2.9366	1.7752
C10	3.1828	2.8139	3.9368	3.9368	1.4990	3.5071	2.5641	1.0956	1.0956		2.7313	1.0921
Cl11	4.1435	4.4974	4.7278	4.7278	1.7812	2.7512	2.6857	2.9366	2.9366	2.7313		3.7049
H12	2.7948	2.0963	3.5343	3.5343	2.1504	3.8119	2.7413	1.7752	1.7752	1.0921	3.7049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.555	C1	C7	H6	115.823
H2	C1	H3	107.843	H2	C1	H4	107.843
H2	C1	C7	113.250	H3	C1	H4	106.764
H3	C1	C7	110.441	H4	C1	C7	110.441
C5	C7	H6	117.622	C5	C10	H8	110.623
C5	C10	H9	110.623	C5	C10	H12	111.207
C7	C5	C10	129.318	C7	C5	Cl11	118.223
H8	C10	H9	107.316	H8	C10	H12	108.475
H9	C10	H12	108.475	C10	C5	Cl11	112.459

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.701	-0.070
2	H	0.142	0.043
3	H	0.162	0.046
4	H	0.162	0.046
5	C	0.092	0.015
6	H	0.143	0.103
7	C	0.188	-0.107
8	H	0.173	0.090
9	H	0.173	0.090
10	C	-0.763	-0.193
11	Cl	0.081	-0.157
12	H	0.146	0.093

	x	y	z	Total
	-2.250	0.202	0.000	2.259
CHELPG
AIM
ESP	-2.355	0.243	0.000	2.367

	x	y	z
x	11.249	1.507	0.000
y	1.507	9.668	0.000
z	0.000	0.000	6.410

<r²>	186.070
(<r²>)^1/2	13.641

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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