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	hartrees
Energy at 0K	-613.770495
Energy at 298.15K	-613.777330
Nuclear repulsion energy	207.587111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3078	3.32
2	A'	3144	3034	16.14
3	A'	3134	3024	10.02
4	A'	3059	2952	7.62
5	A'	3046	2939	19.72
6	A'	1756	1695	17.40
7	A'	1558	1503	12.44
8	A'	1549	1494	6.40
9	A'	1473	1421	10.57
10	A'	1458	1407	0.66
11	A'	1397	1348	3.98
12	A'	1167	1126	63.40
13	A'	1098	1060	14.19
14	A'	1017	981	14.17
15	A'	897	866	20.10
16	A'	651	628	29.09
17	A'	416	402	16.04
18	A'	331	320	0.35
19	A'	259	249	0.70
20	A"	3111	3002	7.85
21	A"	3088	2980	14.27
22	A"	1553	1499	10.94
23	A"	1543	1488	7.62
24	A"	1110	1071	0.26
25	A"	1102	1064	0.12
26	A"	876	845	31.07
27	A"	429	414	5.77
28	A"	230	222	0.26
29	A"	186	179	0.24
30	A"	128	124	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.438	-0.471	0.000
H2	-2.667	0.597	0.000
H3	-2.904	-0.923	0.885
H4	-2.904	-0.923	-0.885
C5	0.000	0.184	0.000
H6	-0.657	-1.786	0.000
C7	-0.950	-0.741	0.000
H8	0.434	2.083	0.886
H9	0.434	2.083	-0.886
C10	-0.069	1.678	0.000
Cl11	1.771	-0.414	0.000
H12	-1.109	2.015	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0923	1.0973	1.0973	2.5244	2.2139	1.5117	3.9440	3.9440	3.1990	4.2097	2.8190
H2	1.0923		1.7747	1.7747	2.6985	3.1174	2.1760	3.5506	3.5506	2.8142	4.5518	2.1065
H3	1.0973	1.7747		1.7695	3.2311	2.5642	2.1519	4.4919	4.8281	3.9482	4.7852	3.5548
H4	1.0973	1.7747	1.7695		3.2311	2.5642	2.1519	4.8281	4.4919	3.9482	4.7852	3.5548
C5	2.5244	2.6985	3.2311	3.2311		2.0770	1.3262	2.1399	2.1399	1.4958	1.8697	2.1405
H6	2.2139	3.1174	2.5642	2.5642	2.0770		1.0859	4.1167	4.1167	3.5142	2.7893	3.8280
C7	1.5117	2.1760	2.1519	2.1519	1.3262	1.0859		3.2674	3.2674	2.5749	2.7414	2.7603
H8	3.9440	3.5506	4.4919	4.8281	2.1399	4.1167	3.2674		1.7711	1.0957	2.9681	1.7801
H9	3.9440	3.5506	4.8281	4.4919	2.1399	4.1167	3.2674	1.7711		1.0957	2.9681	1.7801
C10	3.1990	2.8142	3.9482	3.9482	1.4958	3.5142	2.5749	1.0957	1.0957		2.7863	1.0934
Cl11	4.2097	4.5518	4.7852	4.7852	1.8697	2.7893	2.7414	2.9681	2.9681	2.7863		3.7678
H12	2.8190	2.1065	3.5548	3.5548	2.1405	3.8280	2.7603	1.7801	1.7801	1.0934	3.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.503	C1	C7	H6	115.957
H2	C1	H3	108.298	H2	C1	H4	108.298
H2	C1	C7	112.370	H3	C1	H4	107.470
H3	C1	C7	110.127	H4	C1	C7	110.127
C5	C7	H6	118.540	C5	C10	H8	110.372
C5	C10	H9	110.372	C5	C10	H12	110.560
C7	C5	C10	131.590	C7	C5	Cl11	117.123
H8	C10	H9	107.839	H8	C10	H12	108.814
H9	C10	H12	108.814	C10	C5	Cl11	111.287

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

using model chemistry: B3LYP/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	ESP
1	C	-0.607	-0.189
2	H	0.204	0.082
3	H	0.215	0.083
4	H	0.215	0.083
5	C	-0.191	0.026
6	H	0.217	0.131
7	C	-0.132	-0.104
8	H	0.230	0.145
9	H	0.230	0.145
10	C	-0.590	-0.358
11	Cl	-0.003	-0.187
12	H	0.213	0.139

	x	y	z	Total
	-2.656	0.883	0.000	2.799
CHELPG
AIM
ESP	-2.729	0.941	0.000	2.886

	x	y	z
x	10.480	0.646	0.000
y	0.646	7.320	0.000
z	0.000	0.000	4.174

<r²>	189.965
(<r²>)^1/2	13.783

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

using model chemistry: B3LYP/3-21G

States and conformations

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