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	hartrees
Energy at 0K	-615.052782
Energy at 298.15K	-615.059926
Nuclear repulsion energy	211.227195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3035	8.22
2	A'	3292	2998	26.90
3	A'	3270	2978	18.19
4	A'	3184	2899	16.98
5	A'	3169	2885	41.39
6	A'	1886	1718	12.47
7	A'	1592	1449	7.08
8	A'	1582	1440	4.89
9	A'	1532	1395	3.57
10	A'	1520	1384	1.47
11	A'	1455	1325	0.85
12	A'	1239	1128	41.61
13	A'	1160	1056	26.99
14	A'	1075	979	7.61
15	A'	974	887	21.60
16	A'	714	650	26.56
17	A'	466	424	9.93
18	A'	369	336	0.45
19	A'	285	260	0.44
20	A"	3244	2954	16.28
21	A"	3219	2931	25.42
22	A"	1578	1437	12.60
23	A"	1569	1428	1.77
24	A"	1154	1051	3.93
25	A"	1147	1045	1.00
26	A"	937	853	14.59
27	A"	479	436	4.51
28	A"	252	229	0.43
29	A"	181	165	0.37
30	A"	126	114	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-2.227	-1.026	0.000
H2	-2.718	-0.057	0.000
H3	-2.565	-1.578	0.879
H4	-2.565	-1.578	-0.879
C5	0.000	0.174	0.000
H6	-0.198	-1.875	0.000
C7	-0.725	-0.931	0.000
H8	-0.045	2.119	0.880
H9	-0.045	2.119	-0.880
C10	-0.436	1.609	0.000
Cl11	1.763	0.012	0.000
H12	-1.519	1.692	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0863	1.0916	1.0916	2.5293	2.1996	1.5044	3.9277	3.9277	3.1862	4.1228	2.8090
H2	1.0863		1.7634	1.7634	2.7274	3.1076	2.1757	3.5572	3.5572	2.8254	4.4816	2.1207
H3	1.0916	1.7634		1.7577	3.2279	2.5424	2.1389	4.4742	4.8077	3.9324	4.6938	3.5443
H4	1.0916	1.7634	1.7577		3.2279	2.5424	2.1389	4.8077	4.4742	3.9324	4.6938	3.5443
C5	2.5293	2.7274	3.2279	3.2279		2.0588	1.3216	2.1357	2.1357	1.5001	1.7709	2.1475
H6	2.1996	3.1076	2.5424	2.5424	2.0588		1.0818	4.0933	4.0933	3.4929	2.7214	3.8045
C7	1.5044	2.1757	2.1389	2.1389	1.3216	1.0818		3.2467	3.2467	2.5567	2.6611	2.7407
H8	3.9277	3.5572	4.4742	4.8077	2.1357	4.0933	3.2467		1.7608	1.0899	2.9135	1.7689
H9	3.9277	3.5572	4.8077	4.4742	2.1357	4.0933	3.2467	1.7608		1.0899	2.9135	1.7689
C10	3.1862	2.8254	3.9324	3.9324	1.5001	3.4929	2.5567	1.0899	1.0899		2.7185	1.0861
Cl11	4.1228	4.4816	4.6938	4.6938	1.7709	2.7214	2.6611	2.9135	2.9135	2.7185		3.6875
H12	2.8090	2.1207	3.5443	3.5443	2.1475	3.8045	2.7407	1.7689	1.7689	1.0861	3.6875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.900	C1	C7	H6	115.568
H2	C1	H3	108.132	H2	C1	H4	108.132
H2	C1	C7	113.250	H3	C1	H4	107.250
H3	C1	C7	109.939	H4	C1	C7	109.939
C5	C7	H6	117.532	C5	C10	H8	110.091
C5	C10	H9	110.091	C5	C10	H12	111.272
C7	C5	C10	129.832	C7	C5	Cl11	118.015
H8	C10	H9	107.767	H8	C10	H12	108.768
H9	C10	H12	108.768	C10	C5	Cl11	112.153

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

using model chemistry: HF/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	0.263
2	H	-0.163
3	H	0.093
4	H	0.093
5	C	-0.615
6	H	-0.377
7	C	0.546
8	H	0.111
9	H	0.111
10	C	0.376
11	Cl	-0.362
12	H	-0.075

	x	y	z	Total
	-2.390	0.197	0.000	2.398
CHELPG
AIM
ESP

<r²>	184.528
(<r²>)^1/2	13.584

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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