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	hartrees
Energy at 0K	-616.886620
Energy at 298.15K	-616.893463
Nuclear repulsion energy	210.485914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3055	12.43
2	A'	3129	3023	24.49
3	A'	3115	3010	17.04
4	A'	3039	2937	15.90
5	A'	3025	2923	34.70
6	A'	1734	1676	13.50
7	A'	1513	1462	10.46
8	A'	1503	1452	5.79
9	A'	1438	1390	7.31
10	A'	1426	1378	0.58
11	A'	1367	1321	1.82
12	A'	1155	1116	40.34
13	A'	1089	1052	28.93
14	A'	1012	978	10.13
15	A'	912	882	23.51
16	A'	669	646	26.45
17	A'	434	419	10.39
18	A'	349	337	0.23
19	A'	269	260	0.37
20	A"	3088	2983	16.11
21	A"	3064	2961	23.71
22	A"	1502	1451	11.85
23	A"	1493	1443	5.77
24	A"	1075	1039	0.23
25	A"	1067	1031	0.48
26	A"	853	825	20.48
27	A"	446	431	6.24
28	A"	230	222	0.50
29	A"	169	163	0.31
30	A"	123	119	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.236	-1.013	0.000
H2	-2.724	-0.038	0.000
H3	-2.591	-1.563	0.878
H4	-2.591	-1.563	-0.878
C5	0.000	0.176	0.000
H6	-0.215	-1.885	0.000
C7	-0.737	-0.932	0.000
H8	-0.047	2.129	0.880
H9	-0.047	2.129	-0.880
C10	-0.433	1.607	0.000
Cl11	1.775	0.004	0.000
H12	-1.520	1.695	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0902	1.0954	1.0954	2.5320	2.2014	1.5012	3.9289	3.9289	3.1800	4.1375	2.8010
H2	1.0902		1.7649	1.7649	2.7321	3.1156	2.1788	3.5545	3.5545	2.8198	4.4987	2.1100
H3	1.0954	1.7649		1.7562	3.2414	2.5539	2.1464	4.4836	4.8160	3.9339	4.7209	3.5403
H4	1.0954	1.7649	1.7562		3.2414	2.5539	2.1464	4.8160	4.4836	3.9339	4.7209	3.5403
C5	2.5320	2.7321	3.2414	3.2414		2.0713	1.3303	2.1431	2.1431	1.4958	1.7831	2.1496
H6	2.2014	3.1156	2.5539	2.5539	2.0713		1.0864	4.1124	4.1124	3.4986	2.7431	3.8107
C7	1.5012	2.1788	2.1464	2.1464	1.3303	1.0864		3.2589	3.2589	2.5572	2.6804	2.7417
H8	3.9289	3.5545	4.4836	4.8160	2.1431	4.1124	3.2589		1.7603	1.0938	2.9341	1.7701
H9	3.9289	3.5545	4.8160	4.4836	2.1431	4.1124	3.2589	1.7603		1.0938	2.9341	1.7701
C10	3.1800	2.8198	3.9339	3.9339	1.4958	3.4986	2.5572	1.0938	1.0938		2.7287	1.0904
Cl11	4.1375	4.4987	4.7209	4.7209	1.7831	2.7431	2.6804	2.9341	2.9341	2.7287		3.7037
H12	2.8010	2.1100	3.5403	3.5403	2.1496	3.8107	2.7417	1.7701	1.7701	1.0904	3.7037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.715	C1	C7	H6	115.658
H2	C1	H3	107.708	H2	C1	H4	107.708
H2	C1	C7	113.503	H3	C1	H4	106.567
H3	C1	C7	110.530	H4	C1	C7	110.530
C5	C7	H6	117.626	C5	C10	H8	110.748
C5	C10	H9	110.748	C5	C10	H12	111.482
C7	C5	C10	129.522	C7	C5	Cl11	118.116
H8	C10	H9	107.162	H8	C10	H12	108.275
H9	C10	H12	108.275	C10	C5	Cl11	112.362

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

using model chemistry: B3LYP/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	ESP
1	C	-0.649	-0.119
2	H	0.215	0.059
3	H	0.224	0.057
4	H	0.224	0.057
5	C	-0.099	-0.000
6	H	0.221	0.105
7	C	-0.125	-0.086
8	H	0.238	0.097
9	H	0.238	0.097
10	C	-0.611	-0.215
11	Cl	-0.094	-0.153
12	H	0.220	0.100

	x	y	z	Total
	-2.264	0.226	0.000	2.276
CHELPG
AIM
ESP	-2.365	0.274	0.000	2.381

	x	y	z
x	11.007	1.402	0.000
y	1.402	8.952	0.000
z	0.000	0.000	5.270

<r²>	185.692
(<r²>)^1/2	13.627

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

using model chemistry: B3LYP/6-311G*

States and conformations

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