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	hartrees
Energy at 0K	-616.821542
Energy at 298.15K	-616.828317
HF Energy	-616.821542
Nuclear repulsion energy	211.316009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3052	8.91
2	A'	3163	3025	17.72
3	A'	3151	3014	13.90
4	A'	3061	2928	13.82
5	A'	3048	2916	29.47
6	A'	1769	1692	13.70
7	A'	1498	1433	9.25
8	A'	1488	1424	6.92
9	A'	1427	1365	10.39
10	A'	1421	1359	0.89
11	A'	1360	1301	1.25
12	A'	1162	1112	36.86
13	A'	1089	1041	38.72
14	A'	1018	974	10.16
15	A'	926	886	17.26
16	A'	685	656	23.30
17	A'	444	424	8.46
18	A'	352	337	0.26
19	A'	270	258	0.32
20	A"	3125	2989	11.37
21	A"	3104	2969	17.37
22	A"	1484	1420	12.88
23	A"	1473	1409	5.17
24	A"	1068	1021	0.02
25	A"	1066	1020	0.99
26	A"	865	827	20.31
27	A"	452	432	6.93
28	A"	229	219	0.65
29	A"	145	139	0.33
30	A"	78	75	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-2.185	-1.086	0.000
H2	-2.698	-0.124	0.000
H3	-2.518	-1.645	0.880
H4	-2.518	-1.645	-0.880
C5	0.000	0.172	0.000
H6	-0.133	-1.889	0.000
C7	-0.692	-0.959	0.000
H8	-0.134	2.113	0.882
H9	-0.134	2.113	-0.882
C10	-0.499	1.581	0.000
Cl11	1.764	0.071	0.000
H12	-1.588	1.617	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0901	1.0943	1.0943	2.5217	2.2036	1.4981	3.9016	3.9016	3.1555	4.1150	2.7682
H2	1.0901		1.7665	1.7665	2.7144	3.1136	2.1725	3.5159	3.5159	2.7830	4.4661	2.0649
H3	1.0943	1.7665		1.7596	3.2277	2.5534	2.1394	4.4509	4.7870	3.9064	4.6959	3.5045
H4	1.0943	1.7665	1.7596		3.2277	2.5534	2.1394	4.7870	4.4509	3.9064	4.6959	3.5045
C5	2.5217	2.7144	3.2277	3.2277		2.0658	1.3265	2.1359	2.1359	1.4943	1.7665	2.1469
H6	2.2036	3.1136	2.5534	2.5534	2.0658		1.0854	4.0983	4.0983	3.4893	2.7279	3.7961
C7	1.4981	2.1725	2.1394	2.1394	1.3265	1.0854		3.2447	3.2447	2.5473	2.6634	2.7272
H8	3.9016	3.5159	4.4509	4.7870	2.1359	4.0983	3.2447		1.7645	1.0931	2.9233	1.7722
H9	3.9016	3.5159	4.7870	4.4509	2.1359	4.0983	3.2447	1.7645		1.0931	2.9233	1.7722
C10	3.1555	2.7830	3.9064	3.9064	1.4943	3.4893	2.5473	1.0931	1.0931		2.7198	1.0901
Cl11	4.1150	4.4661	4.6959	4.6959	1.7665	2.7279	2.6634	2.9233	2.9233	2.7198		3.6910
H12	2.7682	2.0649	3.5045	3.5045	2.1469	3.7961	2.7272	1.7722	1.7722	1.0901	3.6910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.339	C1	C7	H6	116.149
H2	C1	H3	107.935	H2	C1	H4	107.935
H2	C1	C7	113.202	H3	C1	H4	107.024
H3	C1	C7	110.258	H4	C1	C7	110.258
C5	C7	H6	117.511	C5	C10	H8	110.323
C5	C10	H9	110.323	C5	C10	H12	111.393
C7	C5	C10	129.030	C7	C5	Cl11	118.191
H8	C10	H9	107.627	H8	C10	H12	108.534
H9	C10	H12	108.534	C10	C5	Cl11	112.779

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

using model chemistry: wB97X-D/6-311G**

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	-0.303
2	H	0.115
3	H	0.134
4	H	0.134
5	C	-0.248
6	H	0.142
7	C	-0.073
8	H	0.149
9	H	0.149
10	C	-0.237
11	Cl	-0.084
12	H	0.122

	x	y	z	Total
	-2.280	0.174	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	10.757	1.445	0.000
y	1.445	9.004	0.000
z	0.000	0.000	5.320

<r²>	183.953
(<r²>)^1/2	13.563

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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