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	hartrees
Energy at 0K	-41.676261
Energy at 298.15K	-41.683021
Nuclear repulsion energy	89.497149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3068	14.19
2	A'	3105	3026	27.08
3	A'	3094	3015	26.01
4	A'	3000	2924	21.96
5	A'	2985	2909	45.16
6	A'	1708	1664	15.63
7	A'	1517	1478	11.87
8	A'	1507	1469	7.25
9	A'	1444	1407	10.15
10	A'	1429	1393	1.22
11	A'	1361	1326	3.44
12	A'	1146	1117	46.81
13	A'	1085	1057	29.80
14	A'	1009	984	10.89
15	A'	897	874	21.84
16	A'	640	624	31.75
17	A'	412	402	13.16
18	A'	329	320	0.43
19	A'	254	247	0.56
20	A"	3076	2997	22.32
21	A"	3050	2972	32.13
22	A"	1509	1470	13.54
23	A"	1494	1456	8.43
24	A"	1082	1054	0.62
25	A"	1073	1045	0.32
26	A"	862	841	25.52
27	A"	424	414	6.74
28	A"	224	218	0.52
29	A"	162	158	0.34
30	A"	121	118	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.073	-2.171	0.000
H2	-1.022	-2.155	0.000
H3	0.404	-2.734	0.884
H4	0.404	-2.734	-0.884
C5	0.000	0.386	0.000
H6	1.775	-0.734	0.000
C7	0.686	-0.778	0.000
H8	-1.775	1.241	0.885
H9	-1.775	1.241	-0.885
C10	-1.488	0.660	0.000
Cl11	0.994	1.966	0.000
H12	-2.055	-0.277	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0948	1.0997	1.0997	2.5581	2.2277	1.5224	3.9799	3.9799	3.2321	4.2384	2.8482
H2	1.0948		1.7751	1.7751	2.7394	3.1375	2.1947	3.5899	3.5899	2.8534	4.5883	2.1434
H3	1.0997	1.7751		1.7688	3.2682	2.5811	2.1655	4.5334	4.8666	3.9848	4.8189	3.5868
H4	1.0997	1.7751	1.7688		3.2682	2.5811	2.1655	4.8666	4.5334	3.9848	4.8189	3.5868
C5	2.5581	2.7394	3.2682	3.2682		2.0987	1.3511	2.1601	2.1601	1.5127	1.8667	2.1596
H6	2.2277	3.1375	2.5811	2.5811	2.0987		1.0895	4.1578	4.1578	3.5478	2.8105	3.8571
C7	1.5224	2.1947	2.1655	2.1655	1.3511	1.0895		3.3042	3.3042	2.6062	2.7609	2.7867
H8	3.9799	3.5899	4.5334	4.8666	2.1601	4.1578	3.3042		1.7708	1.0975	2.9964	1.7800
H9	3.9799	3.5899	4.8666	4.5334	2.1601	4.1578	3.3042	1.7708		1.0975	2.9964	1.7800
C10	3.2321	2.8534	3.9848	3.9848	1.5127	3.5478	2.6062	1.0975	1.0975		2.8048	1.0955
Cl11	4.2384	4.5883	4.8189	4.8189	1.8667	2.8105	2.7609	2.9964	2.9964	2.8048		3.7857
H12	2.8482	2.1434	3.5868	3.5868	2.1596	3.8571	2.7867	1.7800	1.7800	1.0955	3.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.701	C1	C7	H6	116.075
H2	C1	H3	107.979	H2	C1	H4	107.979
H2	C1	C7	112.964	H3	C1	H4	107.074
H3	C1	C7	110.314	H4	C1	C7	110.314
C5	C7	H6	118.224	C5	C10	H8	110.690
C5	C10	H9	110.690	C5	C10	H12	110.777
C7	C5	C10	130.945	C7	C5	Cl11	117.291
H8	C10	H9	107.553	H8	C10	H12	108.514
H9	C10	H12	108.514	C10	C5	Cl11	111.764

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

using model chemistry: B3LYP/CEP-121G

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	-0.574
2	H	0.155
3	H	0.166
4	H	0.166
5	C	-0.076
6	H	0.164
7	C	0.069
8	H	0.179
9	H	0.179
10	C	-0.558
11	Cl	-0.025
12	H	0.155

	x	y	z	Total
	-1.463	-2.314	0.000	2.737
CHELPG
AIM
ESP

	x	y	z
x	8.403	-0.027	0.000
y	-0.027	12.001	0.000
z	0.000	0.000	5.351

<r²>	133.777
(<r²>)^1/2	11.566

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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