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	hartrees
Energy at 0K	-613.816690
Energy at 298.15K	-613.823583
HF Energy	-613.816690
Nuclear repulsion energy	210.681756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3052	6.74
2	A'	3196	3029	12.87
3	A'	3180	3014	8.31
4	A'	3095	2933	6.94
5	A'	3081	2920	17.05
6	A'	1776	1683	13.24
7	A'	1575	1493	19.48
8	A'	1553	1472	8.86
9	A'	1490	1412	10.55
10	A'	1471	1394	5.37
11	A'	1416	1342	3.10
12	A'	1188	1126	48.47
13	A'	1124	1065	19.59
14	A'	1037	983	13.20
15	A'	928	880	16.72
16	A'	687	651	19.80
17	A'	452	428	9.61
18	A'	369	350	0.52
19	A'	295	280	0.41
20	A"	3156	2991	6.35
21	A"	3133	2969	11.51
22	A"	1557	1476	17.59
23	A"	1548	1467	6.51
24	A"	1119	1061	0.21
25	A"	1111	1053	0.20
26	A"	895	848	33.07
27	A"	453	429	6.42
28	A"	232	220	0.62
29	A"	154	146	0.27
30	A"	90	85	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-1.108	0.000
H2	-2.688	-0.143	0.000
H3	-2.508	-1.668	0.884
H4	-2.508	-1.668	-0.884
C5	0.000	0.167	0.000
H6	-0.118	-1.903	0.000
C7	-0.680	-0.974	0.000
H8	-0.171	2.110	0.885
H9	-0.171	2.110	-0.885
C10	-0.527	1.572	0.000
Cl11	1.771	0.096	0.000
H12	-1.619	1.585	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0921	1.0967	1.0967	2.5243	2.2082	1.5043	3.8947	3.8947	3.1481	4.1288	2.7507
H2	1.0921		1.7721	1.7721	2.7062	3.1153	2.1735	3.4918	3.4918	2.7587	4.4655	2.0316
H3	1.0967	1.7721		1.7677	3.2305	2.5584	2.1454	4.4418	4.7812	3.8987	4.7115	3.4859
H4	1.0967	1.7721	1.7677		3.2305	2.5584	2.1454	4.7812	4.4418	3.8987	4.7115	3.4859
C5	2.5243	2.7062	3.2305	3.2305		2.0733	1.3280	2.1421	2.1421	1.5009	1.7720	2.1525
H6	2.2082	3.1153	2.5584	2.5584	2.0733		1.0860	4.1098	4.1098	3.4991	2.7507	3.7973
C7	1.5043	2.1735	2.1454	2.1454	1.3280	1.0860		3.2483	3.2483	2.5504	2.6743	2.7256
H8	3.8947	3.4918	4.4418	4.7812	2.1421	4.1098	3.2483		1.7708	1.0954	2.9341	1.7765
H9	3.8947	3.4918	4.7812	4.4418	2.1421	4.1098	3.2483	1.7708		1.0954	2.9341	1.7765
C10	3.1481	2.7587	3.8987	3.8987	1.5009	3.4991	2.5504	1.0954	1.0954		2.7309	1.0920
Cl11	4.1288	4.4655	4.7115	4.7115	1.7720	2.7507	2.6743	2.9341	2.9341	2.7309		3.7023
H12	2.7507	2.0316	3.4859	3.4859	2.1525	3.7973	2.7256	1.7765	1.7765	1.0920	3.7023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.940	C1	C7	H6	116.026
H2	C1	H3	108.121	H2	C1	H4	108.121
H2	C1	C7	112.705	H3	C1	H4	107.405
H3	C1	C7	110.158	H4	C1	C7	110.158
C5	C7	H6	118.034	C5	C10	H8	110.214
C5	C10	H9	110.214	C5	C10	H12	111.248
C7	C5	C10	128.621	C7	C5	Cl11	118.533
H8	C10	H9	107.859	H8	C10	H12	108.609
H9	C10	H12	108.609	C10	C5	Cl11	112.846

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

using model chemistry: wB97X-D/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	-0.663
2	H	0.221
3	H	0.233
4	H	0.233
5	C	-0.140
6	H	0.239
7	C	-0.180
8	H	0.245
9	H	0.245
10	C	-0.649
11	Cl	-0.013
12	H	0.229

	x	y	z	Total
	-2.284	0.134	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	9.528	1.398	0.000
y	1.398	7.959	0.000
z	0.000	0.000	4.466

<r²>	184.536
(<r²>)^1/2	13.584

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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