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	hartrees
Energy at 0K	-616.465270
Energy at 298.15K
HF Energy	-616.241623
Nuclear repulsion energy	210.828794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3049	10.34
2	A'	3190	3026	17.22
3	A'	3176	3013	14.32
4	A'	3088	2930	12.20
5	A'	3076	2918	27.94
6	A'	1753	1663	12.21
7	A'	1546	1467	8.27
8	A'	1535	1457	3.86
9	A'	1471	1395	4.70
10	A'	1457	1382	1.64
11	A'	1386	1315	1.88
12	A'	1179	1119	38.67
13	A'	1112	1055	28.23
14	A'	1034	981	8.60
15	A'	936	888	18.07
16	A'	685	650	21.86
17	A'	442	420	8.32
18	A'	354	335	0.36
19	A'	276	262	0.48
20	A"	3150	2989	11.42
21	A"	3129	2968	18.73
22	A"	1533	1454	8.76
23	A"	1523	1445	4.15
24	A"	1096	1040	0.19
25	A"	1085	1029	0.14
26	A"	861	816	18.79
27	A"	442	420	3.00
28	A"	233	221	0.26
29	A"	169	160	0.22
30	A"	128	121	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-2.182	-1.123	0.000
H2	-2.703	-0.165	0.000
H3	-2.508	-1.686	0.881
H4	-2.508	-1.686	-0.881
C5	0.000	0.171	0.000
H6	-0.125	-1.907	0.000
C7	-0.686	-0.976	0.000
H8	-0.157	2.116	0.882
H9	-0.157	2.116	-0.882
C10	-0.516	1.578	0.000
Cl11	1.769	0.101	0.000
H12	-1.606	1.598	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0909	1.0952	1.0952	2.5362	2.2008	1.5025	3.9199	3.9199	3.1733	4.1353	2.7809
H2	1.0909		1.7687	1.7687	2.7241	3.1116	2.1742	3.5304	3.5304	2.7971	4.4798	2.0762
H3	1.0952	1.7687		1.7613	3.2424	2.5498	2.1443	4.4701	4.8052	3.9243	4.7177	3.5177
H4	1.0952	1.7687	1.7613		3.2424	2.5498	2.1443	4.8052	4.4701	3.9243	4.7177	3.5177
C5	2.5362	2.7241	3.2424	3.2424		2.0815	1.3366	2.1416	2.1416	1.4989	1.7700	2.1489
H6	2.2008	3.1116	2.5498	2.5498	2.0815		1.0867	4.1185	4.1185	3.5069	2.7599	3.8051
C7	1.5025	2.1742	2.1443	2.1443	1.3366	1.0867		3.2587	3.2587	2.5600	2.6807	2.7338
H8	3.9199	3.5304	4.4701	4.8052	2.1416	4.1185	3.2587		1.7647	1.0938	2.9235	1.7742
H9	3.9199	3.5304	4.8052	4.4701	2.1416	4.1185	3.2587	1.7647		1.0938	2.9235	1.7742
C10	3.1733	2.7971	3.9243	3.9243	1.4989	3.5069	2.5600	1.0938	1.0938		2.7204	1.0910
Cl11	4.1353	4.4798	4.7177	4.7177	1.7700	2.7599	2.6807	2.9235	2.9235	2.7204		3.6923
H12	2.7809	2.0762	3.5177	3.5177	2.1489	3.8051	2.7338	1.7742	1.7742	1.0910	3.6923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.488	C1	C7	H6	115.485
H2	C1	H3	108.015	H2	C1	H4	108.015
H2	C1	C7	112.978	H3	C1	H4	107.047
H3	C1	C7	110.286	H4	C1	C7	110.286
C5	C7	H6	118.026	C5	C10	H8	110.410
C5	C10	H9	110.410	C5	C10	H12	111.170
C7	C5	C10	128.985	C7	C5	Cl11	118.623
H8	C10	H9	107.551	H8	C10	H12	108.599
H9	C10	H12	108.599	C10	C5	Cl11	112.393

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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