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	hartrees
Energy at 0K	-616.723368
Energy at 298.15K	-616.730115
Nuclear repulsion energy	209.114730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3076	9.09
2	A'	3050	3034	21.50
3	A'	3042	3026	13.91
4	A'	2962	2946	14.63
5	A'	2947	2930	32.44
6	A'	1670	1660	11.54
7	A'	1457	1449	5.13
8	A'	1447	1439	2.12
9	A'	1384	1377	2.70
10	A'	1368	1361	1.42
11	A'	1320	1313	2.22
12	A'	1113	1107	34.80
13	A'	1052	1046	26.32
14	A'	977	971	10.83
15	A'	882	877	23.27
16	A'	647	643	23.01
17	A'	420	418	10.35
18	A'	337	335	0.45
19	A'	260	258	0.52
20	A"	3010	2993	11.44
21	A"	2984	2968	19.21
22	A"	1443	1435	5.75
23	A"	1434	1426	3.70
24	A"	1041	1036	0.15
25	A"	1027	1022	0.21
26	A"	834	829	13.48
27	A"	433	431	1.94
28	A"	225	224	0.22
29	A"	172	171	0.17
30	A"	135	135	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.253	-1.013	0.000
H2	-2.739	-0.027	0.000
H3	-2.614	-1.567	0.884
H4	-2.614	-1.567	-0.884
C5	0.000	0.179	0.000
H6	-0.223	-1.897	0.000
C7	-0.745	-0.937	0.000
H8	-0.034	2.147	0.886
H9	-0.034	2.147	-0.886
C10	-0.427	1.621	0.000
Cl11	1.784	-0.003	0.000
H12	-1.522	1.712	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0987	1.1044	1.1044	2.5490	2.2146	1.5097	3.9613	3.9613	3.2053	4.1619	2.8211
H2	1.0987		1.7802	1.7802	2.7463	3.1346	2.1910	3.5811	3.5811	2.8393	4.5229	2.1222
H3	1.1044	1.7802		1.7688	3.2657	2.5709	2.1613	4.5221	4.8563	3.9664	4.7513	3.5675
H4	1.1044	1.7802	1.7688		3.2657	2.5709	2.1613	4.8563	4.5221	3.9664	4.7513	3.5675
C5	2.5490	2.7463	3.2657	3.2657		2.0880	1.3420	2.1584	2.1584	1.5041	1.7936	2.1604
H6	2.2146	3.1346	2.5709	2.5709	2.0880		1.0931	4.1442	4.1442	3.5242	2.7597	3.8358
C7	1.5097	2.1910	2.1613	2.1613	1.3420	1.0931		3.2865	3.2865	2.5780	2.6966	2.7605
H8	3.9613	3.5811	4.5221	4.8563	2.1584	4.1442	3.2865		1.7721	1.1025	2.9520	1.7856
H9	3.9613	3.5811	4.8563	4.5221	2.1584	4.1442	3.2865	1.7721		1.1025	2.9520	1.7856
C10	3.2053	2.8393	3.9664	3.9664	1.5041	3.5242	2.5780	1.1025	1.1025		2.7436	1.0992
Cl11	4.1619	4.5229	4.7513	4.7513	1.7936	2.7597	2.6966	2.9520	2.9520	2.7436		3.7248
H12	2.8211	2.1222	3.5675	3.5675	2.1604	3.8358	2.7605	1.7856	1.7856	1.0992	3.7248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.618	C1	C7	H6	115.683
H2	C1	H3	107.813	H2	C1	H4	107.813
H2	C1	C7	113.340	H3	C1	H4	106.412
H3	C1	C7	110.584	H4	C1	C7	110.584
C5	C7	H6	117.699	C5	C10	H8	110.862
C5	C10	H9	110.862	C5	C10	H12	111.218
C7	C5	C10	129.774	C7	C5	Cl11	117.916
H8	C10	H9	106.972	H8	C10	H12	108.390
H9	C10	H12	108.390	C10	C5	Cl11	112.310

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.404
2	H	0.111
3	H	0.120
4	H	0.120
5	C	0.271
6	H	0.088
7	C	-0.048
8	H	0.132
9	H	0.132
10	C	-0.434
11	Cl	-0.206
12	H	0.118

	x	y	z	Total
	-2.118	0.263	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	11.177	1.376	0.000
y	1.376	9.213	0.000
z	0.000	0.000	5.676

<r²>	187.241
(<r²>)^1/2	13.684

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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