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	hartrees
Energy at 0K	-614.793884
Energy at 298.15K	-614.800733
Nuclear repulsion energy	212.333720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3055	5.54
2	A'	3087	3029	8.44
3	A'	3077	3020	10.89
4	A'	2984	2929	9.27
5	A'	2975	2919	20.20
6	A'	1734	1701	14.17
7	A'	1436	1410	10.89
8	A'	1420	1394	5.45
9	A'	1365	1340	20.86
10	A'	1361	1336	4.80
11	A'	1289	1265	1.16
12	A'	1137	1116	17.87
13	A'	1068	1048	67.28
14	A'	999	980	11.01
15	A'	912	895	8.96
16	A'	683	670	20.23
17	A'	439	431	8.44
18	A'	344	338	0.47
19	A'	272	267	0.52
20	A"	3057	3000	3.70
21	A"	3038	2981	8.18
22	A"	1419	1392	11.36
23	A"	1407	1380	7.37
24	A"	1017	998	0.06
25	A"	1008	989	0.00
26	A"	815	800	22.31
27	A"	436	428	3.92
28	A"	232	228	0.41
29	A"	187	183	0.36
30	A"	150	147	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.118	-1.169	0.000
H2	-2.659	-0.209	0.000
H3	-2.453	-1.741	0.884
H4	-2.453	-1.741	-0.884
C5	0.000	0.169	0.000
H6	-0.040	-1.913	0.000
C7	-0.648	-0.999	0.000
H8	-0.231	2.099	0.887
H9	-0.231	2.099	-0.887
C10	-0.567	1.533	0.000
Cl11	1.749	0.158	0.000
H12	-1.668	1.508	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.1017	1.1051	1.1051	2.5056	2.2076	1.4802	3.8763	3.8763	3.1159	4.0886	2.7143
H2	1.1017		1.7810	1.7810	2.6859	3.1247	2.1610	3.4653	3.4653	2.7228	4.4233	1.9824
H3	1.1051	1.7810		1.7683	3.2325	2.5757	2.1426	4.4365	4.7768	3.8809	4.6953	3.4575
H4	1.1051	1.7810	1.7683		3.2325	2.5757	2.1426	4.7768	4.4365	3.8809	4.6953	3.4575
C5	2.5056	2.6859	3.2325	3.2325		2.0827	1.3363	2.1357	2.1357	1.4768	1.7490	2.1386
H6	2.2076	3.1247	2.5757	2.5757	2.0827		1.0973	4.1127	4.1127	3.4861	2.7368	3.7884
C7	1.4802	2.1610	2.1426	2.1426	1.3363	1.0973		3.2492	3.2492	2.5339	2.6617	2.7068
H8	3.8763	3.4653	4.4365	4.7768	2.1357	4.1127	3.2492		1.7733	1.1039	2.9102	1.7891
H9	3.8763	3.4653	4.7768	4.4365	2.1357	4.1127	3.2492	1.7733		1.1039	2.9102	1.7891
C10	3.1159	2.7228	3.8809	3.8809	1.4768	3.4861	2.5339	1.1039	1.1039		2.6930	1.1016
Cl11	4.0886	4.4233	4.6953	4.6953	1.7490	2.7368	2.6617	2.9102	2.9102	2.6930		3.6737
H12	2.7143	1.9824	3.4575	3.4575	2.1386	3.7884	2.7068	1.7891	1.7891	1.1016	3.6737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.573	C1	C7	H6	117.067
H2	C1	H3	107.610	H2	C1	H4	107.610
H2	C1	C7	112.823	H3	C1	H4	106.271
H3	C1	C7	111.109	H4	C1	C7	111.109
C5	C7	H6	117.360	C5	C10	H8	110.866
C5	C10	H9	110.866	C5	C10	H12	111.246
C7	C5	C10	128.438	C7	C5	Cl11	118.637
H8	C10	H9	106.865	H8	C10	H12	108.424
H9	C10	H12	108.424	C10	C5	Cl11	112.925

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

using model chemistry: LSDA/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	-0.471
2	H	0.139
3	H	0.162
4	H	0.162
5	C	-0.071
6	H	0.133
7	C	-0.060
8	H	0.173
9	H	0.173
10	C	-0.459
11	Cl	-0.030
12	H	0.147

	x	y	z	Total
	-2.031	0.095	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	10.327	1.546	0.000
y	1.546	9.036	0.000
z	0.000	0.000	5.098

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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