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	hartrees
Energy at 0K	-616.749308
Energy at 298.15K	-616.755952
Nuclear repulsion energy	208.299448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3085	8.36
2	A'	3049	3043	20.55
3	A'	3041	3035	13.20
4	A'	2958	2952	16.52
5	A'	2943	2938	36.94
6	A'	1660	1657	14.28
7	A'	1428	1425	5.66
8	A'	1420	1418	4.73
9	A'	1361	1358	5.88
10	A'	1346	1344	0.41
11	A'	1308	1306	0.87
12	A'	1105	1102	31.50
13	A'	1040	1038	33.57
14	A'	969	967	10.95
15	A'	875	874	22.39
16	A'	645	643	23.56
17	A'	416	415	10.86
18	A'	336	335	0.36
19	A'	256	255	0.37
20	A"	3010	3004	10.98
21	A"	2984	2979	18.00
22	A"	1412	1409	9.71
23	A"	1402	1400	3.75
24	A"	1020	1018	0.87
25	A"	1010	1008	0.77
26	A"	811	809	14.89
27	A"	428	427	4.23
28	A"	220	219	0.56
29	A"	157	157	0.33
30	A"	104	104	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.273	-0.987	0.000
H2	-2.744	0.010	0.000
H3	-2.641	-1.538	0.889
H4	-2.641	-1.538	-0.889
C5	0.000	0.180	0.000
H6	-0.246	-1.903	0.000
C7	-0.761	-0.932	0.000
H8	-0.014	2.150	0.891
H9	-0.014	2.150	-0.891
C10	-0.413	1.628	0.000
Cl11	1.794	-0.023	0.000
H12	-1.512	1.725	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.1029	1.1083	1.1083	2.5551	2.2243	1.5128	3.9667	3.9667	3.2092	4.1798	2.8167
H2	1.1029		1.7880	1.7880	2.7489	3.1463	2.1952	3.5805	3.5805	2.8369	4.5378	2.1109
H3	1.1083	1.7880		1.7774	3.2734	2.5805	2.1656	4.5273	4.8644	3.9719	4.7701	3.5649
H4	1.1083	1.7880	1.7774		3.2734	2.5805	2.1656	4.8644	4.5273	3.9719	4.7701	3.5649
C5	2.5551	2.7489	3.2734	3.2734		2.0975	1.3479	2.1616	2.1616	1.5064	1.8054	2.1620
H6	2.2243	3.1463	2.5805	2.5805	2.0975		1.0988	4.1557	4.1557	3.5355	2.7743	3.8427
C7	1.5128	2.1952	2.1656	2.1656	1.3479	1.0988		3.2939	3.2939	2.5844	2.7123	2.7616
H8	3.9667	3.5805	4.5273	4.8644	2.1616	4.1557	3.2939		1.7812	1.1064	2.9633	1.7940
H9	3.9667	3.5805	4.8644	4.5273	2.1616	4.1557	3.2939	1.7812		1.1064	2.9633	1.7940
C10	3.2092	2.8369	3.9719	3.9719	1.5064	3.5355	2.5844	1.1064	1.1064		2.7568	1.1032
Cl11	4.1798	4.5378	4.7701	4.7701	1.8054	2.7743	2.7123	2.9633	2.9633	2.7568		3.7400
H12	2.8167	2.1109	3.5649	3.5649	2.1620	3.8427	2.7616	1.7940	1.7940	1.1032	3.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.453	C1	C7	H6	115.888
H2	C1	H3	107.917	H2	C1	H4	107.917
H2	C1	C7	113.188	H3	C1	H4	106.616
H3	C1	C7	110.470	H4	C1	C7	110.470
C5	C7	H6	117.659	C5	C10	H8	110.716
C5	C10	H9	110.716	C5	C10	H12	110.949
C7	C5	C10	129.686	C7	C5	Cl11	117.932
H8	C10	H9	107.205	H8	C10	H12	108.570
H9	C10	H12	108.570	C10	C5	Cl11	112.382

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.644
2	H	-0.499
3	H	-0.196
4	H	-0.196
5	C	0.068
6	H	-0.797
7	C	1.242
8	H	-0.173
9	H	-0.173
10	C	0.721
11	Cl	-0.233
12	H	-0.406

	x	y	z	Total
	-2.199	0.293	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	13.057	1.406	0.000
y	1.406	10.946	0.000
z	0.000	0.000	7.619

<r²>	189.212
(<r²>)^1/2	13.755

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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