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	hartrees
Energy at 0K	-616.858364
Energy at 298.15K	-616.865271
Nuclear repulsion energy	211.737707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3051	8.66
2	A'	3161	3024	16.67
3	A'	3150	3014	13.54
4	A'	3060	2928	13.16
5	A'	3049	2917	28.64
6	A'	1758	1682	13.99
7	A'	1496	1431	9.92
8	A'	1484	1420	6.35
9	A'	1422	1361	10.60
10	A'	1415	1354	0.97
11	A'	1354	1295	1.38
12	A'	1162	1111	33.24
13	A'	1091	1043	43.89
14	A'	1018	974	10.26
15	A'	928	888	17.96
16	A'	685	655	23.59
17	A'	444	424	8.63
18	A'	351	336	0.30
19	A'	271	259	0.34
20	A"	3122	2987	10.33
21	A"	3101	2967	16.40
22	A"	1483	1419	12.93
23	A"	1474	1410	4.84
24	A"	1065	1019	0.32
25	A"	1061	1015	0.48
26	A"	860	822	20.24
27	A"	455	435	7.23
28	A"	234	224	0.60
29	A"	170	163	0.42
30	A"	127	122	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.181	-1.092	0.000
H2	-2.697	-0.133	0.000
H3	-2.514	-1.653	0.878
H4	-2.514	-1.653	-0.878
C5	0.000	0.173	0.000
H6	-0.131	-1.889	0.000
C7	-0.693	-0.960	0.000
H8	-0.129	2.112	0.881
H9	-0.129	2.112	-0.881
C10	-0.495	1.578	0.000
Cl11	1.759	0.076	0.000
H12	-1.583	1.615	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0892	1.0941	1.0941	2.5212	2.1988	1.4935	3.9049	3.9049	3.1579	4.1095	2.7715
H2	1.0892		1.7651	1.7651	2.7139	3.1088	2.1679	3.5220	3.5220	2.7884	4.4609	2.0717
H3	1.0941	1.7651		1.7561	3.2293	2.5505	2.1374	4.4568	4.7913	3.9103	4.6930	3.5092
H4	1.0941	1.7651	1.7561		3.2293	2.5505	2.1374	4.7913	4.4568	3.9103	4.6930	3.5092
C5	2.5212	2.7139	3.2293	3.2293		2.0664	1.3287	2.1332	2.1332	1.4894	1.7621	2.1411
H6	2.1988	3.1088	2.5505	2.5505	2.0664		1.0851	4.0966	4.0966	3.4861	2.7267	3.7923
C7	1.4935	2.1679	2.1374	2.1374	1.3287	1.0851		3.2454	3.2454	2.5463	2.6622	2.7245
H8	3.9049	3.5220	4.4568	4.7913	2.1332	4.0966	3.2454		1.7613	1.0927	2.9136	1.7712
H9	3.9049	3.5220	4.7913	4.4568	2.1332	4.0966	3.2454	1.7613		1.0927	2.9136	1.7712
C10	3.1579	2.7884	3.9103	3.9103	1.4894	3.4861	2.5463	1.0927	1.0927		2.7089	1.0893
Cl11	4.1095	4.4609	4.6930	4.6930	1.7621	2.7267	2.6622	2.9136	2.9136	2.7089		3.6799
H12	2.7715	2.0717	3.5092	3.5092	2.1411	3.7923	2.7245	1.7712	1.7712	1.0893	3.6799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.488	C1	C7	H6	116.111
H2	C1	H3	107.889	H2	C1	H4	107.889
H2	C1	C7	113.219	H3	C1	H4	106.743
H3	C1	C7	110.423	H4	C1	C7	110.423
C5	C7	H6	117.400	C5	C10	H8	110.468
C5	C10	H9	110.468	C5	C10	H12	111.310
C7	C5	C10	129.164	C7	C5	Cl11	118.261
H8	C10	H9	107.406	H8	C10	H12	108.537
H9	C10	H12	108.537	C10	C5	Cl11	112.575

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

using model chemistry: mPW1PW91/6-311G**

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	-0.311
2	H	0.120
3	H	0.138
4	H	0.138
5	C	-0.267
6	H	0.139
7	C	-0.067
8	H	0.153
9	H	0.153
10	C	-0.241
11	Cl	-0.080
12	H	0.126

	x	y	z	Total
	-2.226	0.161	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	10.771	1.479	0.000
y	1.479	9.057	0.000
z	0.000	0.000	5.308

<r²>	183.249
(<r²>)^1/2	13.537

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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