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	hartrees
Energy at 0K	-616.914496
Energy at 298.15K	-616.921383
Nuclear repulsion energy	211.379149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3051	7.34
2	A'	3120	3017	19.24
3	A'	3108	3006	10.53
4	A'	3030	2930	13.18
5	A'	3016	2917	30.60
6	A'	1722	1665	12.50
7	A'	1497	1448	8.32
8	A'	1487	1438	5.19
9	A'	1425	1378	5.20
10	A'	1414	1367	0.90
11	A'	1358	1313	0.96
12	A'	1152	1114	33.31
13	A'	1081	1046	29.33
14	A'	1007	973	10.45
15	A'	912	882	20.63
16	A'	674	652	20.90
17	A'	438	423	8.53
18	A'	349	338	0.40
19	A'	271	262	0.38
20	A"	3077	2975	8.91
21	A"	3054	2953	15.25
22	A"	1485	1436	10.38
23	A"	1477	1428	5.10
24	A"	1066	1031	0.34
25	A"	1064	1029	1.56
26	A"	861	832	15.53
27	A"	451	436	3.68
28	A"	232	224	0.54
29	A"	171	166	0.28
30	A"	129	125	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	-1.092	0.000
H2	-2.704	-0.135	0.000
H3	-2.521	-1.653	0.877
H4	-2.521	-1.653	-0.877
C5	0.000	0.172	0.000
H6	-0.139	-1.890	0.000
C7	-0.695	-0.960	0.000
H8	-0.129	2.116	0.878
H9	-0.129	2.116	-0.878
C10	-0.494	1.582	0.000
Cl11	1.764	0.074	0.000
H12	-1.581	1.622	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0876	1.0930	1.0930	2.5267	2.1983	1.4983	3.9123	3.9123	3.1649	4.1200	2.7810
H2	1.0876		1.7625	1.7625	2.7213	3.1076	2.1714	3.5316	3.5316	2.7982	4.4726	2.0850
H3	1.0930	1.7625		1.7532	3.2339	2.5495	2.1412	4.4649	4.7974	3.9169	4.7027	3.5183
H4	1.0930	1.7625	1.7532		3.2339	2.5495	2.1412	4.7974	4.4649	3.9169	4.7027	3.5183
C5	2.5267	2.7213	3.2339	3.2339		2.0665	1.3283	2.1372	2.1372	1.4935	1.7665	2.1451
H6	2.1983	3.1076	2.5495	2.5495	2.0665		1.0835	4.1012	4.1012	3.4893	2.7345	3.7961
C7	1.4983	2.1714	2.1412	2.1412	1.3283	1.0835		3.2488	3.2488	2.5492	2.6675	2.7294
H8	3.9123	3.5316	4.4649	4.7974	2.1372	4.1012	3.2488		1.7568	1.0914	2.9194	1.7681
H9	3.9123	3.5316	4.7974	4.4649	2.1372	4.1012	3.2488	1.7568		1.0914	2.9194	1.7681
C10	3.1649	2.7982	3.9169	3.9169	1.4935	3.4893	2.5492	1.0914	1.0914		2.7149	1.0878
Cl11	4.1200	4.4726	4.7027	4.7027	1.7665	2.7345	2.6675	2.9194	2.9194	2.7149		3.6857
H12	2.7810	2.0850	3.5183	3.5183	2.1451	3.7961	2.7294	1.7681	1.7681	1.0878	3.6857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.630	C1	C7	H6	115.807
H2	C1	H3	107.859	H2	C1	H4	107.859
H2	C1	C7	113.269	H3	C1	H4	106.653
H3	C1	C7	110.467	H4	C1	C7	110.467
C5	C7	H6	117.563	C5	C10	H8	110.582
C5	C10	H9	110.582	C5	C10	H12	111.444
C7	C5	C10	129.123	C7	C5	Cl11	118.378
H8	C10	H9	107.185	H8	C10	H12	108.457
H9	C10	H12	108.457	C10	C5	Cl11	112.499

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.417
2	H	0.139
3	H	0.154
4	H	0.154
5	C	0.478
6	H	0.141
7	C	-0.293
8	H	0.160
9	H	0.160
10	C	-0.586
11	Cl	-0.230
12	H	0.141

	x	y	z
x	12.009	1.431	0.000
y	1.431	10.402	0.000
z	0.000	0.000	7.191

<r²>	184.185
(<r²>)^1/2	13.571

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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