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	hartrees
Energy at 0K	-616.770305
Energy at 298.15K	-616.777170
Nuclear repulsion energy	211.288864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3052	12.73
2	A'	3143	3026	20.50
3	A'	3131	3014	15.72
4	A'	3046	2933	15.59
5	A'	3033	2920	33.20
6	A'	1745	1680	13.73
7	A'	1507	1451	11.36
8	A'	1495	1439	6.57
9	A'	1430	1377	10.14
10	A'	1421	1368	1.26
11	A'	1360	1309	1.67
12	A'	1159	1116	35.65
13	A'	1090	1050	38.95
14	A'	1017	979	10.33
15	A'	923	889	19.94
16	A'	679	654	24.62
17	A'	440	424	8.99
18	A'	349	336	0.26
19	A'	270	260	0.34
20	A"	3104	2988	13.43
21	A"	3081	2966	20.21
22	A"	1496	1440	13.87
23	A"	1486	1431	5.60
24	A"	1068	1029	0.20
25	A"	1061	1021	0.35
26	A"	852	820	22.12
27	A"	449	433	7.07
28	A"	232	223	0.62
29	A"	169	162	0.40
30	A"	126	121	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	-1.084	0.000
H2	-2.710	-0.124	0.000
H3	-2.530	-1.645	0.878
H4	-2.530	-1.645	-0.878
C5	0.000	0.175	0.000
H6	-0.146	-1.891	0.000
C7	-0.701	-0.956	0.000
H8	-0.115	2.120	0.881
H9	-0.115	2.120	-0.881
C10	-0.484	1.585	0.000
Cl11	1.763	0.065	0.000
H12	-1.573	1.635	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0907	1.0958	1.0958	2.5270	2.1993	1.4955	3.9180	3.9180	3.1686	4.1183	2.7884
H2	1.0907		1.7655	1.7655	2.7266	3.1142	2.1743	3.5420	3.5420	2.8071	4.4777	2.0949
H3	1.0958	1.7655		1.7567	3.2374	2.5524	2.1419	4.4726	4.8061	3.9232	4.7037	3.5279
H4	1.0958	1.7655	1.7567		3.2374	2.5524	2.1419	4.8061	4.4726	3.9232	4.7037	3.5279
C5	2.5270	2.7266	3.2374	3.2374		2.0708	1.3308	2.1387	2.1387	1.4912	1.7669	2.1469
H6	2.1993	3.1142	2.5524	2.5524	2.0708		1.0875	4.1068	4.1068	3.4927	2.7333	3.8044
C7	1.4955	2.1743	2.1419	2.1419	1.3308	1.0875		3.2533	3.2533	2.5509	2.6681	2.7344
H8	3.9180	3.5420	4.4726	4.8061	2.1387	4.1068	3.2533		1.7613	1.0942	2.9206	1.7709
H9	3.9180	3.5420	4.8061	4.4726	2.1387	4.1068	3.2533	1.7613		1.0942	2.9206	1.7709
C10	3.1686	2.8071	3.9232	3.9232	1.4912	3.4927	2.5509	1.0942	1.0942		2.7131	1.0908
Cl11	4.1183	4.4777	4.7037	4.7037	1.7669	2.7333	2.6681	2.9206	2.9206	2.7131		3.6878
H12	2.7884	2.0949	3.5279	3.5279	2.1469	3.8044	2.7344	1.7709	1.7709	1.0908	3.6878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.694	C1	C7	H6	115.848
H2	C1	H3	107.690	H2	C1	H4	107.690
H2	C1	C7	113.511	H3	C1	H4	106.558
H3	C1	C7	110.547	H4	C1	C7	110.547
C5	C7	H6	117.457	C5	C10	H8	110.688
C5	C10	H9	110.688	C5	C10	H12	111.556
C7	C5	C10	129.267	C7	C5	Cl11	118.249
H8	C10	H9	107.190	H8	C10	H12	108.284
H9	C10	H12	108.284	C10	C5	Cl11	112.484

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

using model chemistry: B3PW91/6-311G*

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	-0.688
2	H	0.229
3	H	0.238
4	H	0.238
5	C	-0.124
6	H	0.233
7	C	-0.137
8	H	0.252
9	H	0.252
10	C	-0.648
11	Cl	-0.081
12	H	0.235

	x	y	z	Total
	-2.215	0.162	0.000	2.221
CHELPG
AIM
ESP

<r²>	184.077
(<r²>)^1/2	13.567

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

using model chemistry: B3PW91/6-311G*

States and conformations

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