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	hartrees
Energy at 0K	-616.726424
Energy at 298.15K	-616.733111
Nuclear repulsion energy	208.350439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3078	11.72
2	A'	3058	3041	24.09
3	A'	3048	3031	13.23
4	A'	2967	2951	19.19
5	A'	2952	2936	39.00
6	A'	1660	1652	14.32
7	A'	1461	1454	9.04
8	A'	1452	1444	5.51
9	A'	1387	1380	4.97
10	A'	1374	1367	0.99
11	A'	1319	1312	2.15
12	A'	1111	1105	38.46
13	A'	1049	1044	29.81
14	A'	975	970	11.60
15	A'	877	872	26.50
16	A'	642	638	26.61
17	A'	415	413	11.86
18	A'	338	337	0.33
19	A'	260	258	0.37
20	A"	3017	3001	11.77
21	A"	2991	2976	19.03
22	A"	1449	1442	10.06
23	A"	1441	1433	5.68
24	A"	1037	1031	0.83
25	A"	1025	1019	0.25
26	A"	817	813	18.05
27	A"	426	424	5.35
28	A"	222	221	0.70
29	A"	167	166	0.38
30	A"	122	121	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.268	-1.002	0.000
H2	-2.745	-0.012	0.000
H3	-2.631	-1.553	0.886
H4	-2.631	-1.553	-0.886
C5	0.000	0.179	0.000
H6	-0.238	-1.902	0.000
C7	-0.755	-0.938	0.000
H8	-0.031	2.149	0.888
H9	-0.031	2.149	-0.888
C10	-0.424	1.626	0.000
Cl11	1.795	-0.011	0.000
H12	-1.520	1.717	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0993	1.1047	1.1047	2.5568	2.2204	1.5137	3.9650	3.9650	3.2103	4.1814	2.8199
H2	1.0993		1.7810	1.7810	2.7515	3.1399	2.1944	3.5811	3.5811	2.8407	4.5394	2.1188
H3	1.1047	1.7810		1.7720	3.2722	2.5761	2.1640	4.5238	4.8592	3.9701	4.7698	3.5651
H4	1.1047	1.7810	1.7720		3.2722	2.5761	2.1640	4.8592	4.5238	3.9701	4.7698	3.5651
C5	2.5568	2.7515	3.2722	3.2722		2.0947	1.3480	2.1610	2.1610	1.5079	1.8046	2.1621
H6	2.2204	3.1399	2.5761	2.5761	2.0947		1.0947	4.1525	4.1525	3.5332	2.7763	3.8394
C7	1.5137	2.1944	2.1640	2.1640	1.3480	1.0947		3.2924	3.2924	2.5849	2.7131	2.7623
H8	3.9650	3.5811	4.5238	4.8592	2.1610	4.1525	3.2924		1.7759	1.1029	2.9639	1.7867
H9	3.9650	3.5811	4.8592	4.5238	2.1610	4.1525	3.2924	1.7759		1.1029	2.9639	1.7867
C10	3.2103	2.8407	3.9701	3.9701	1.5079	3.5332	2.5849	1.1029	1.1029		2.7570	1.0996
Cl11	4.1814	4.5394	4.7698	4.7698	1.8046	2.7763	2.7131	2.9639	2.9639	2.7570		3.7376
H12	2.8199	2.1188	3.5651	3.5651	2.1621	3.8394	2.7623	1.7867	1.7867	1.0996	3.7376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.521	C1	C7	H6	115.767
H2	C1	H3	107.818	H2	C1	H4	107.818
H2	C1	C7	113.289	H3	C1	H4	106.647
H3	C1	C7	110.499	H4	C1	C7	110.499
C5	C7	H6	117.712	C5	C10	H8	110.773
C5	C10	H9	110.773	C5	C10	H12	111.065
C7	C5	C10	129.593	C7	C5	Cl11	118.041
H8	C10	H9	107.234	H8	C10	H12	108.434
H9	C10	H12	108.434	C10	C5	Cl11	112.367

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

using model chemistry: BLYP/6-31+G**

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	-0.712
2	H	0.141
3	H	0.161
4	H	0.161
5	C	0.111
6	H	0.132
7	C	0.230
8	H	0.171
9	H	0.171
10	C	-0.784
11	Cl	0.073
12	H	0.145

	x	y	z	Total
	-2.253	0.285	0.000	2.271
CHELPG
AIM
ESP

<r²>	189.200
(<r²>)^1/2	13.755

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

using model chemistry: BLYP/6-31+G**

States and conformations

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