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	hartrees
Energy at 0K	-612.373150
Energy at 298.15K	-612.379960
HF Energy	-611.961583
Nuclear repulsion energy	206.615223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3063	4.43
2	A'	3181	3036	11.77
3	A'	3169	3025	11.70
4	A'	3093	2952	6.94
5	A'	3085	2944	14.68
6	A'	1730	1652	17.37
7	A'	1596	1524	10.59
8	A'	1587	1515	6.49
9	A'	1503	1434	8.18
10	A'	1485	1417	0.48
11	A'	1420	1356	2.92
12	A'	1183	1129	61.11
13	A'	1112	1062	6.32
14	A'	1028	981	10.35
15	A'	903	862	13.90
16	A'	655	625	20.61
17	A'	420	400	10.55
18	A'	337	321	0.26
19	A'	265	253	0.73
20	A"	3158	3014	7.37
21	A"	3142	2999	13.13
22	A"	1589	1517	9.11
23	A"	1577	1505	5.57
24	A"	1135	1083	0.01
25	A"	1129	1078	0.04
26	A"	881	841	29.50
27	A"	431	412	4.62
28	A"	229	219	0.28
29	A"	164	157	0.18
30	A"	109	104	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.435	-0.551	0.000
H2	-2.689	0.512	0.000
H3	-2.884	-1.014	0.887
H4	-2.884	-1.014	-0.887
C5	0.000	0.182	0.000
H6	-0.607	-1.813	0.000
C7	-0.931	-0.775	0.000
H8	0.352	2.106	0.887
H9	0.352	2.106	-0.887
C10	-0.131	1.683	0.000
Cl11	1.796	-0.358	0.000
H12	-1.186	1.973	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0931	1.0962	1.0962	2.5433	2.2217	1.5213	3.9513	3.9513	3.2089	4.2357	2.8157
H2	1.0931		1.7755	1.7755	2.7096	3.1214	2.1797	3.5462	3.5462	2.8131	4.5691	2.0958
H3	1.0962	1.7755		1.7736	3.2456	2.5710	2.1583	4.4945	4.8319	3.9539	4.8081	3.5476
H4	1.0962	1.7755	1.7736		3.2456	2.5710	2.1583	4.8319	4.4945	3.9539	4.8081	3.5476
C5	2.5433	2.7096	3.2456	3.2456		2.0855	1.3354	2.1473	2.1473	1.5062	1.8755	2.1475
H6	2.2217	3.1214	2.5710	2.5710	2.0855		1.0869	4.1307	4.1307	3.5279	2.8090	3.8295
C7	1.5213	2.1797	2.1583	2.1583	1.3354	1.0869		3.2761	3.2761	2.5848	2.7584	2.7598
H8	3.9513	3.5462	4.4945	4.8319	2.1473	4.1307	3.2761		1.7743	1.0952	2.9907	1.7804
H9	3.9513	3.5462	4.8319	4.4945	2.1473	4.1307	3.2761	1.7743		1.0952	2.9907	1.7804
C10	3.2089	2.8131	3.9539	3.9539	1.5062	3.5279	2.5848	1.0952	1.0952		2.8072	1.0938
Cl11	4.2357	4.5691	4.8081	4.8081	1.8755	2.8090	2.7584	2.9907	2.9907	2.8072		3.7849
H12	2.8157	2.0958	3.5476	3.5476	2.1475	3.8295	2.7598	1.7804	1.7804	1.0938	3.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.694	C1	C7	H6	115.815
H2	C1	H3	108.385	H2	C1	H4	108.385
H2	C1	C7	111.928	H3	C1	H4	107.985
H3	C1	C7	110.026	H4	C1	C7	110.026
C5	C7	H6	118.491	C5	C10	H8	110.264
C5	C10	H9	110.264	C5	C10	H12	110.367
C7	C5	C10	130.813	C7	C5	Cl11	117.433
H8	C10	H9	108.201	H8	C10	H12	108.846
H9	C10	H12	108.846	C10	C5	Cl11	111.753

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

using model chemistry: MP2/3-21G

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	-0.585	-0.150
2	H	0.197	0.069
3	H	0.207	0.070
4	H	0.207	0.070
5	C	-0.173	0.024
6	H	0.218	0.118
7	C	-0.146	-0.096
8	H	0.222	0.128
9	H	0.222	0.128
10	C	-0.571	-0.304
11	Cl	-0.005	-0.180
12	H	0.207	0.121

	x	y	z	Total
	-2.542	0.773	0.000	2.657
CHELPG
AIM
ESP	-2.621	0.827	0.000	2.748

	x	y	z
x	9.950	0.483	0.000
y	0.483	6.979	0.000
z	0.000	0.000	4.109

<r²>	192.229
(<r²>)^1/2	13.865

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

using model chemistry: MP2/3-21G

States and conformations

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