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	hartrees
Energy at 0K	-613.770952
Energy at 298.15K	-613.777870
HF Energy	-613.770952
Nuclear repulsion energy	210.783330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3028	2.73
2	A'	3150	2984	7.38
3	A'	3133	2968	8.57
4	A'	3066	2905	11.06
5	A'	3054	2893	5.24
6	A'	1768	1674	13.03
7	A'	1565	1482	13.70
8	A'	1552	1470	8.00
9	A'	1479	1401	12.01
10	A'	1461	1384	3.55
11	A'	1403	1329	2.75
12	A'	1182	1120	51.22
13	A'	1114	1055	18.00
14	A'	1032	977	11.26
15	A'	935	886	15.05
16	A'	690	653	19.92
17	A'	452	428	8.66
18	A'	357	339	0.37
19	A'	282	267	0.36
20	A"	3126	2961	8.60
21	A"	3114	2949	3.28
22	A"	1548	1466	19.45
23	A"	1542	1461	2.43
24	A"	1117	1058	0.07
25	A"	1111	1052	0.04
26	A"	903	856	30.38
27	A"	451	427	5.83
28	A"	238	225	0.72
29	A"	171	162	0.49
30	A"	100	95	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-1.114	0.000
H2	-2.688	-0.147	0.000
H3	-2.509	-1.673	0.884
H4	-2.509	-1.673	-0.884
C5	0.000	0.162	0.000
H6	-0.118	-1.911	0.000
C7	-0.679	-0.980	0.000
H8	-0.164	2.106	0.886
H9	-0.164	2.106	-0.886
C10	-0.525	1.572	0.000
Cl11	1.770	0.104	0.000
H12	-1.616	1.585	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0912	1.0961	1.0961	2.5284	2.2127	1.5100	3.9019	3.9019	3.1563	4.1359	2.7582
H2	1.0912		1.7731	1.7731	2.7055	3.1166	2.1751	3.4966	3.4966	2.7625	4.4646	2.0369
H3	1.0961	1.7731		1.7684	3.2323	2.5602	2.1480	4.4475	4.7867	3.9053	4.7172	3.4926
H4	1.0961	1.7731	1.7684		3.2323	2.5602	2.1480	4.7867	4.4475	3.9053	4.7172	3.4926
C5	2.5284	2.7055	3.2323	3.2323		2.0764	1.3288	2.1419	2.1419	1.5043	1.7708	2.1532
H6	2.2127	3.1166	2.5602	2.5602	2.0764		1.0862	4.1131	4.1131	3.5064	2.7613	3.8033
C7	1.5100	2.1751	2.1480	2.1480	1.3288	1.0862		3.2513	3.2513	2.5568	2.6778	2.7313
H8	3.9019	3.4966	4.4475	4.7867	2.1419	4.1131	3.2513		1.7715	1.0952	2.9207	1.7785
H9	3.9019	3.4966	4.7867	4.4475	2.1419	4.1131	3.2513	1.7715		1.0952	2.9207	1.7785
C10	3.1563	2.7625	3.9053	3.9053	1.5043	3.5064	2.5568	1.0952	1.0952		2.7242	1.0910
Cl11	4.1359	4.4646	4.7172	4.7172	1.7708	2.7613	2.6778	2.9207	2.9207	2.7242		3.6956
H12	2.7582	2.0369	3.4926	3.4926	2.1532	3.8033	2.7313	1.7785	1.7785	1.0910	3.6956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.798	C1	C7	H6	115.959
H2	C1	H3	108.322	H2	C1	H4	108.322
H2	C1	C7	112.486	H3	C1	H4	107.555
H3	C1	C7	110.004	H4	C1	C7	110.004
C5	C7	H6	118.242	C5	C10	H8	109.970
C5	C10	H9	109.970	C5	C10	H12	111.124
C7	C5	C10	128.861	C7	C5	Cl11	118.828
H8	C10	H9	107.945	H8	C10	H12	108.881
H9	C10	H12	108.881	C10	C5	Cl11	112.311

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

using model chemistry: M06-2X/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	-0.619
2	H	0.209
3	H	0.221
4	H	0.221
5	C	-0.165
6	H	0.227
7	C	-0.171
8	H	0.232
9	H	0.232
10	C	-0.598
11	Cl	-0.008
12	H	0.217

	x	y	z	Total
	-2.229	0.086	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	9.495	1.439	0.000
y	1.439	7.946	0.000
z	0.000	0.000	4.431

<r²>	184.561
(<r²>)^1/2	13.585

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

using model chemistry: M06-2X/3-21G*

States and conformations

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