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	hartrees
Energy at 0K	-613.649936
Energy at 298.15K	-613.656601
Nuclear repulsion energy	205.681626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3094	4.29
2	A'	3061	3044	18.44
3	A'	3050	3033	12.09
4	A'	2981	2964	9.13
5	A'	2967	2950	23.27
6	A'	1688	1678	17.93
7	A'	1521	1513	10.19
8	A'	1513	1505	5.27
9	A'	1430	1422	8.60
10	A'	1417	1409	0.22
11	A'	1353	1346	4.00
12	A'	1131	1124	63.90
13	A'	1061	1055	11.50
14	A'	983	977	14.85
15	A'	861	856	21.15
16	A'	626	623	28.92
17	A'	395	393	17.77
18	A'	316	314	0.38
19	A'	247	245	0.69
20	A"	3029	3012	9.85
21	A"	3004	2988	17.20
22	A"	1517	1508	8.59
23	A"	1505	1496	7.34
24	A"	1078	1072	0.38
25	A"	1065	1059	0.21
26	A"	833	829	29.26
27	A"	405	403	5.04
28	A"	220	219	0.30
29	A"	180	179	0.18
30	A"	128	127	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.475	-0.388	0.000
H2	-2.666	0.695	0.000
H3	-2.960	-0.827	0.891
H4	-2.960	-0.827	-0.891
C5	0.000	0.190	0.000
H6	-0.728	-1.773	0.000
C7	-0.987	-0.712	0.000
H8	0.511	2.084	0.892
H9	0.511	2.084	-0.892
C10	-0.008	1.694	0.000
Cl11	1.774	-0.483	0.000
H12	-1.043	2.071	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0995	1.1049	1.1049	2.5419	2.2300	1.5230	3.9779	3.9779	3.2284	4.2504	2.8454
H2	1.0995		1.7876	1.7876	2.7133	3.1381	2.1902	3.5803	3.5803	2.8394	4.5936	2.1275
H3	1.1049	1.7876		1.7812	3.2539	2.5828	2.1676	4.5300	4.8680	3.9828	4.8292	3.5866
H4	1.1049	1.7876	1.7812		3.2539	2.5828	2.1676	4.8680	4.5300	3.9828	4.8292	3.5866
C5	2.5419	2.7133	3.2539	3.2539		2.0935	1.3369	2.1547	2.1547	1.5046	1.8974	2.1508
H6	2.2300	3.1381	2.5828	2.5828	2.0935		1.0926	4.1478	4.1478	3.5414	2.8146	3.8568
C7	1.5230	2.1902	2.1676	2.1676	1.3369	1.0926		3.2945	3.2945	2.5976	2.7706	2.7830
H8	3.9779	3.5803	4.5300	4.8680	2.1547	4.1478	3.2945		1.7835	1.1030	2.9964	1.7922
H9	3.9779	3.5803	4.8680	4.5300	2.1547	4.1478	3.2945	1.7835		1.1030	2.9964	1.7922
C10	3.2284	2.8394	3.9828	3.9828	1.5046	3.5414	2.5976	1.1030	1.1030		2.8141	1.1012
Cl11	4.2504	4.5936	4.8292	4.8292	1.8974	2.8146	2.7706	2.9964	2.9964	2.8141		3.8026
H12	2.8454	2.1275	3.5866	3.5866	2.1508	3.8568	2.7830	1.7922	1.7922	1.1012	3.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.320	C1	C7	H6	116.008
H2	C1	H3	108.378	H2	C1	H4	108.378
H2	C1	C7	112.254	H3	C1	H4	107.432
H3	C1	C7	110.126	H4	C1	C7	110.126
C5	C7	H6	118.672	C5	C10	H8	110.498
C5	C10	H9	110.498	C5	C10	H12	110.297
C7	C5	C10	132.093	C7	C5	Cl11	116.812
H8	C10	H9	107.892	H8	C10	H12	108.796
H9	C10	H12	108.796	C10	C5	Cl11	111.095

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

using model chemistry: BLYP/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	-0.573
2	H	0.192
3	H	0.202
4	H	0.202
5	C	-0.155
6	H	0.198
7	C	-0.118
8	H	0.217
9	H	0.217
10	C	-0.562
11	Cl	-0.021
12	H	0.201

	x	y	z	Total
	-2.612	1.005	0.000	2.799
CHELPG
AIM
ESP

<r²>	193.101
(<r²>)^1/2	13.896

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

using model chemistry: BLYP/3-21G

States and conformations

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