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	hartrees
Energy at 0K	-616.771224
Energy at 298.15K	-616.778097
Nuclear repulsion energy	211.768539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3052	10.41
2	A'	3189	3028	15.34
3	A'	3180	3019	12.26
4	A'	3084	2928	12.68
5	A'	3072	2916	28.03
6	A'	1778	1687	12.79
7	A'	1522	1444	8.41
8	A'	1512	1435	4.45
9	A'	1445	1371	7.92
10	A'	1439	1366	1.99
11	A'	1363	1294	1.87
12	A'	1172	1113	34.02
13	A'	1100	1044	40.29
14	A'	1024	972	9.94
15	A'	936	889	15.53
16	A'	689	654	23.12
17	A'	443	421	8.65
18	A'	344	326	0.44
19	A'	266	253	0.45
20	A"	3150	2990	9.61
21	A"	3128	2969	16.33
22	A"	1510	1434	10.17
23	A"	1500	1424	4.86
24	A"	1077	1022	0.09
25	A"	1069	1015	0.14
26	A"	861	817	19.96
27	A"	449	426	3.62
28	A"	235	223	0.32
29	A"	173	164	0.27
30	A"	134	127	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-2.164	-1.124	0.000
H2	-2.692	-0.170	0.000
H3	-2.492	-1.688	0.879
H4	-2.492	-1.688	-0.879
C5	0.000	0.173	0.000
H6	-0.106	-1.896	0.000
C7	-0.678	-0.973	0.000
H8	-0.160	2.111	0.881
H9	-0.160	2.111	-0.881
C10	-0.516	1.570	0.000
Cl11	1.757	0.103	0.000
H12	-1.606	1.591	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0900	1.0948	1.0948	2.5227	2.1981	1.4935	3.9063	3.9063	3.1582	4.1082	2.7714
H2	1.0900		1.7657	1.7657	2.7136	3.1087	2.1678	3.5201	3.5201	2.7861	4.4568	2.0687
H3	1.0948	1.7657		1.7574	3.2322	2.5513	2.1389	4.4586	4.7932	3.9112	4.6941	3.5088
H4	1.0948	1.7657	1.7574		3.2322	2.5513	2.1389	4.7932	4.4586	3.9112	4.6941	3.5088
C5	2.5227	2.7136	3.2322	3.2322		2.0710	1.3313	2.1353	2.1353	1.4901	1.7579	2.1427
H6	2.1981	3.1087	2.5513	2.5513	2.0710		1.0857	4.1029	4.1029	3.4903	2.7321	3.7955
C7	1.4935	2.1678	2.1389	2.1389	1.3313	1.0857		3.2492	3.2492	2.5485	2.6620	2.7266
H8	3.9063	3.5201	4.4586	4.7932	2.1353	4.1029	3.2492		1.7615	1.0933	2.9122	1.7716
H9	3.9063	3.5201	4.7932	4.4586	2.1353	4.1029	3.2492	1.7615		1.0933	2.9122	1.7716
C10	3.1582	2.7861	3.9112	3.9112	1.4901	3.4903	2.5485	1.0933	1.0933		2.7053	1.0900
Cl11	4.1082	4.4568	4.6941	4.6941	1.7579	2.7321	2.6620	2.9122	2.9122	2.7053		3.6771
H12	2.7714	2.0687	3.5088	3.5088	2.1427	3.7955	2.7266	1.7716	1.7716	1.0900	3.6771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.426	C1	C7	H6	116.009
H2	C1	H3	107.830	H2	C1	H4	107.830
H2	C1	C7	113.157	H3	C1	H4	106.754
H3	C1	C7	110.506	H4	C1	C7	110.506
C5	C7	H6	117.564	C5	C10	H8	110.553
C5	C10	H9	110.553	C5	C10	H12	111.347
C7	C5	C10	129.098	C7	C5	Cl11	118.363
H8	C10	H9	107.329	H8	C10	H12	108.466
H9	C10	H12	108.466	C10	C5	Cl11	112.538

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

using model chemistry: B1B95/6-31G*

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	-0.536
2	H	0.174
3	H	0.183
4	H	0.183
5	C	-0.073
6	H	0.175
7	C	-0.112
8	H	0.195
9	H	0.195
10	C	-0.525
11	Cl	-0.039
12	H	0.180

	x	y	z	Total
	-2.124	0.110	0.000	2.127
CHELPG
AIM
ESP

	x	y	z
x	9.954	1.457	0.000
y	1.457	8.539	0.000
z	0.000	0.000	4.919

<r²>	182.802
(<r²>)^1/2	13.520

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

using model chemistry: B1B95/6-31G*

States and conformations

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