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	hartrees
Energy at 0K	-613.660064
Energy at 298.15K	-613.666928
Nuclear repulsion energy	208.320134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3072	3.29
2	A'	3155	3033	14.15
3	A'	3148	3025	8.65
4	A'	3063	2944	7.22
5	A'	3050	2932	18.28
6	A'	1765	1697	17.64
7	A'	1552	1491	15.42
8	A'	1539	1479	7.93
9	A'	1467	1410	14.81
10	A'	1451	1395	2.09
11	A'	1394	1340	4.52
12	A'	1166	1120	60.20
13	A'	1101	1059	20.77
14	A'	1026	986	15.37
15	A'	912	876	18.62
16	A'	658	632	28.49
17	A'	424	408	14.69
18	A'	336	323	0.34
19	A'	263	252	0.65
20	A"	3123	3002	6.09
21	A"	3102	2981	11.87
22	A"	1547	1487	14.06
23	A"	1535	1475	8.04
24	A"	1103	1060	0.31
25	A"	1098	1055	0.31
26	A"	877	843	35.50
27	A"	435	418	6.95
28	A"	232	223	0.35
29	A"	183	176	0.33
30	A"	128	123	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.413	-0.543	0.000
H2	-2.673	0.519	0.000
H3	-2.867	-1.008	0.886
H4	-2.867	-1.008	-0.886
C5	0.000	0.182	0.000
H6	-0.598	-1.808	0.000
C7	-0.924	-0.771	0.000
H8	0.373	2.089	0.886
H9	0.373	2.089	-0.886
C10	-0.117	1.668	0.000
Cl11	1.774	-0.357	0.000
H12	-1.168	1.974	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0932	1.0982	1.0982	2.5196	2.2122	1.5064	3.9342	3.9342	3.1880	4.1908	2.8079
H2	1.0932		1.7756	1.7756	2.6940	3.1172	2.1727	3.5397	3.5397	2.8025	4.5317	2.0932
H3	1.0982	1.7756		1.7713	3.2275	2.5633	2.1482	4.4819	4.8195	3.9380	4.7686	3.5439
H4	1.0982	1.7756	1.7713		3.2275	2.5633	2.1482	4.8195	4.4819	3.9380	4.7686	3.5439
C5	2.5196	2.6940	3.2275	3.2275		2.0774	1.3269	2.1362	2.1362	1.4915	1.8535	2.1388
H6	2.2122	3.1172	2.5633	2.5633	2.0774		1.0872	4.1128	4.1128	3.5095	2.7804	3.8240
C7	1.5064	2.1727	2.1482	2.1482	1.3269	1.0872		3.2629	3.2629	2.5692	2.7291	2.7550
H8	3.9342	3.5397	4.4819	4.8195	2.1362	4.1128	3.2629		1.7727	1.0967	2.9544	1.7814
H9	3.9342	3.5397	4.8195	4.4819	2.1362	4.1128	3.2629	1.7727		1.0967	2.9544	1.7814
C10	3.1880	2.8025	3.9380	3.9380	1.4915	3.5095	2.5692	1.0967	1.0967		2.7705	1.0941
Cl11	4.1908	4.5317	4.7686	4.7686	1.8535	2.7804	2.7291	2.9544	2.9544	2.7705		3.7525
H12	2.8079	2.0932	3.5439	3.5439	2.1388	3.8240	2.7550	1.7814	1.7814	1.0941	3.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.450	C1	C7	H6	116.128
H2	C1	H3	108.239	H2	C1	H4	108.239
H2	C1	C7	112.427	H3	C1	H4	107.500
H3	C1	C7	110.141	H4	C1	C7	110.141
C5	C7	H6	118.422	C5	C10	H8	110.320
C5	C10	H9	110.320	C5	C10	H12	110.686
C7	C5	C10	131.365	C7	C5	Cl11	117.251
H8	C10	H9	107.836	H8	C10	H12	108.804
H9	C10	H12	108.804	C10	C5	Cl11	111.384

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

using model chemistry: B3PW91/3-21G

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	-0.672
2	H	0.225
3	H	0.237
4	H	0.237
5	C	-0.226
6	H	0.243
7	C	-0.155
8	H	0.252
9	H	0.252
10	C	-0.649
11	Cl	0.022
12	H	0.234

	x	y	z	Total
	-2.645	0.804	0.000	2.765
CHELPG
AIM
ESP

<r²>	188.527
(<r²>)^1/2	13.731

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

using model chemistry: B3PW91/3-21G

States and conformations

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