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	hartrees
Energy at 0K	-616.467799
Energy at 298.15K	-616.474552
Nuclear repulsion energy	210.159886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3069	9.14
2	A'	3065	3038	17.22
3	A'	3057	3029	14.23
4	A'	2972	2945	14.05
5	A'	2960	2933	29.96
6	A'	1682	1667	14.56
7	A'	1444	1431	9.28
8	A'	1433	1420	5.55
9	A'	1369	1356	10.23
10	A'	1359	1347	1.46
11	A'	1304	1293	1.59
12	A'	1117	1107	29.10
13	A'	1051	1041	47.35
14	A'	983	974	11.87
15	A'	894	886	19.69
16	A'	658	652	24.41
17	A'	426	422	9.74
18	A'	341	338	0.32
19	A'	263	261	0.34
20	A"	3029	3001	10.26
21	A"	3006	2979	16.45
22	A"	1431	1418	11.34
23	A"	1421	1408	5.77
24	A"	1025	1015	0.20
25	A"	1015	1006	0.10
26	A"	816	808	20.06
27	A"	433	430	6.76
28	A"	225	223	0.58
29	A"	169	167	0.43
30	A"	126	125	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-2.211	-1.067	0.000
H2	-2.716	-0.092	0.000
H3	-2.559	-1.627	0.884
H4	-2.559	-1.627	-0.884
C5	0.000	0.176	0.000
H6	-0.162	-1.902	0.000
C7	-0.715	-0.958	0.000
H8	-0.100	2.130	0.887
H9	-0.100	2.130	-0.887
C10	-0.475	1.594	0.000
Cl11	1.775	0.051	0.000
H12	-1.572	1.646	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0983	1.1033	1.1033	2.5363	2.2127	1.5002	3.9318	3.9318	3.1771	4.1393	2.7869
H2	1.0983		1.7788	1.7788	2.7297	3.1311	2.1814	3.5449	3.5449	2.8048	4.4935	2.0807
H3	1.1033	1.7788		1.7683	3.2533	2.5699	2.1523	4.4902	4.8268	3.9375	4.7309	3.5313
H4	1.1033	1.7788	1.7683		3.2533	2.5699	2.1523	4.8268	4.4902	3.9375	4.7309	3.5313
C5	2.5363	2.7297	3.2533	3.2533		2.0847	1.3407	2.1479	2.1479	1.4953	1.7792	2.1522
H6	2.2127	3.1311	2.5699	2.5699	2.0847		1.0939	4.1289	4.1289	3.5103	2.7505	3.8182
C7	1.5002	2.1814	2.1523	2.1523	1.3407	1.0939		3.2710	3.2710	2.5635	2.6861	2.7417
H8	3.9318	3.5449	4.4902	4.8268	2.1479	4.1289	3.2710		1.7736	1.1017	2.9367	1.7851
H9	3.9318	3.5449	4.8268	4.4902	2.1479	4.1289	3.2710	1.7736		1.1017	2.9367	1.7851
C10	3.1771	2.8048	3.9375	3.9375	1.4953	3.5103	2.5635	1.1017	1.1017		2.7280	1.0985
Cl11	4.1393	4.4935	4.7309	4.7309	1.7792	2.7505	2.6861	2.9367	2.9367	2.7280		3.7075
H12	2.7869	2.0807	3.5313	3.5313	2.1522	3.8182	2.7417	1.7851	1.7851	1.0985	3.7075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.356	C1	C7	H6	116.197
H2	C1	H3	107.795	H2	C1	H4	107.795
H2	C1	C7	113.262	H3	C1	H4	106.520
H3	C1	C7	110.593	H4	C1	C7	110.593
C5	C7	H6	117.447	C5	C10	H8	110.684
C5	C10	H9	110.684	C5	C10	H12	111.221
C7	C5	C10	129.279	C7	C5	Cl11	118.170
H8	C10	H9	107.214	H8	C10	H12	108.455
H9	C10	H12	108.455	C10	C5	Cl11	112.550

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

using model chemistry: PBEPBE/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	-0.322
2	H	0.119
3	H	0.138
4	H	0.138
5	C	-0.254
6	H	0.129
7	C	-0.052
8	H	0.152
9	H	0.152
10	C	-0.251
11	Cl	-0.075
12	H	0.125

	x	y	z	Total
	-2.191	0.211	0.000	2.201
CHELPG
AIM
ESP

	x	y	z
x	11.418	1.478	0.000
y	1.478	9.430	0.000
z	0.000	0.000	5.471

<r²>	185.819
(<r²>)^1/2	13.632

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

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

States and conformations

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