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	hartrees
Energy at 0K	-616.824286
Energy at 298.15K	-616.831155
Nuclear repulsion energy	210.266912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3050	10.38
2	A'	3150	3018	20.58
3	A'	3137	3006	14.90
4	A'	3054	2926	14.05
5	A'	3039	2912	31.51
6	A'	1747	1674	12.71
7	A'	1525	1461	7.78
8	A'	1514	1451	3.58
9	A'	1451	1390	4.13
10	A'	1439	1378	1.56
11	A'	1371	1314	2.23
12	A'	1164	1115	39.13
13	A'	1096	1050	29.73
14	A'	1018	975	10.12
15	A'	921	882	20.65
16	A'	674	645	24.58
17	A'	436	418	10.10
18	A'	349	334	0.41
19	A'	272	260	0.49
20	A"	3108	2977	12.93
21	A"	3083	2954	20.64
22	A"	1512	1449	8.34
23	A"	1503	1439	4.48
24	A"	1083	1037	0.08
25	A"	1072	1027	0.14
26	A"	859	823	18.16
27	A"	443	424	3.04
28	A"	232	222	0.25
29	A"	175	168	0.18
30	A"	138	132	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.219	-1.053	0.000
H2	-2.719	-0.081	0.000
H3	-2.566	-1.610	0.881
H4	-2.566	-1.610	-0.881
C5	0.000	0.175	0.000
H6	-0.182	-1.895	0.000
C7	-0.720	-0.950	0.000
H8	-0.087	2.130	0.883
H9	-0.087	2.130	-0.883
C10	-0.464	1.600	0.000
Cl11	1.775	0.037	0.000
H12	-1.555	1.662	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0927	1.0980	1.0980	2.5366	2.2046	1.5029	3.9321	3.9321	3.1817	4.1407	2.7956
H2	1.0927		1.7704	1.7704	2.7308	3.1186	2.1791	3.5491	3.5491	2.8130	4.4955	2.0963
H3	1.0980	1.7704		1.7618	3.2475	2.5581	2.1494	4.4869	4.8211	3.9369	4.7261	3.5359
H4	1.0980	1.7704	1.7618		3.2475	2.5581	2.1494	4.8211	4.4869	3.9369	4.7261	3.5359
C5	2.5366	2.7308	3.2475	3.2475		2.0779	1.3354	2.1470	2.1470	1.4986	1.7805	2.1514
H6	2.2046	3.1186	2.5581	2.5581	2.0779		1.0878	4.1219	4.1219	3.5064	2.7499	3.8128
C7	1.5029	2.1791	2.1494	2.1494	1.3354	1.0878		3.2658	3.2658	2.5626	2.6832	2.7419
H8	3.9321	3.5491	4.4869	4.8211	2.1470	4.1219	3.2658		1.7653	1.0963	2.9373	1.7756
H9	3.9321	3.5491	4.8211	4.4869	2.1470	4.1219	3.2658	1.7653		1.0963	2.9373	1.7756
C10	3.1817	2.8130	3.9369	3.9369	1.4986	3.5064	2.5626	1.0963	1.0963		2.7304	1.0929
Cl11	4.1407	4.4955	4.7261	4.7261	1.7805	2.7499	2.6832	2.9373	2.9373	2.7304		3.7052
H12	2.7956	2.0963	3.5359	3.5359	2.1514	3.8128	2.7419	1.7756	1.7756	1.0929	3.7052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.585	C1	C7	H6	115.705
H2	C1	H3	107.825	H2	C1	H4	107.825
H2	C1	C7	113.238	H3	C1	H4	106.689
H3	C1	C7	110.499	H4	C1	C7	110.499
C5	C7	H6	117.710	C5	C10	H8	110.700
C5	C10	H9	110.700	C5	C10	H12	111.268
C7	C5	C10	129.353	C7	C5	Cl11	118.187
H8	C10	H9	107.243	H8	C10	H12	108.398
H9	C10	H12	108.398	C10	C5	Cl11	112.460

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.488
2	H	0.157
3	H	0.165
4	H	0.165
5	C	-0.027
6	H	0.151
7	C	-0.090
8	H	0.177
9	H	0.177
10	C	-0.486
11	Cl	-0.064
12	H	0.163

	x	y	z	Total
	-2.172	0.185	0.000	2.180
CHELPG
AIM
ESP

	x	y	z
x	10.196	1.412	0.000
y	1.412	8.500	0.000
z	0.000	0.000	4.927

<r²>	185.397
(<r²>)^1/2	13.616

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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