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	hartrees
Energy at 0K	-616.832540
Energy at 298.15K	-616.839391
Nuclear repulsion energy	211.239446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3066	7.41
2	A'	3170	3038	14.64
3	A'	3160	3028	12.09
4	A'	3061	2933	13.61
5	A'	3049	2922	31.15
6	A'	1759	1686	13.29
7	A'	1470	1409	7.75
8	A'	1460	1399	5.20
9	A'	1404	1345	10.83
10	A'	1395	1337	0.03
11	A'	1340	1284	0.42
12	A'	1157	1109	26.67
13	A'	1084	1039	47.40
14	A'	1014	972	9.21
15	A'	925	887	14.24
16	A'	687	658	20.50
17	A'	443	425	8.02
18	A'	348	333	0.44
19	A'	267	256	0.38
20	A"	3131	3001	7.82
21	A"	3110	2980	13.90
22	A"	1454	1393	12.89
23	A"	1445	1385	3.35
24	A"	1049	1006	1.10
25	A"	1046	1002	0.75
26	A"	849	813	16.24
27	A"	446	428	4.38
28	A"	233	223	0.60
29	A"	165	158	0.44
30	A"	113	109	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.187	-1.088	0.000
H2	-2.700	-0.121	0.000
H3	-2.525	-1.650	0.882
H4	-2.525	-1.650	-0.882
C5	0.000	0.175	0.000
H6	-0.134	-1.897	0.000
C7	-0.697	-0.963	0.000
H8	-0.119	2.118	0.884
H9	-0.119	2.118	-0.884
C10	-0.490	1.584	0.000
Cl11	1.762	0.072	0.000
H12	-1.583	1.621	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0945	1.0993	1.0993	2.5262	2.2071	1.4953	3.9166	3.9166	3.1656	4.1162	2.7763
H2	1.0945		1.7741	1.7741	2.7158	3.1205	2.1719	3.5289	3.5289	2.7909	4.4657	2.0693
H3	1.0993	1.7741		1.7647	3.2384	2.5607	2.1428	4.4708	4.8073	3.9216	4.7035	3.5171
H4	1.0993	1.7741	1.7647		3.2384	2.5607	2.1428	4.8073	4.4708	3.9216	4.7035	3.5171
C5	2.5262	2.7158	3.2384	3.2384		2.0769	1.3348	2.1379	2.1379	1.4910	1.7650	2.1445
H6	2.2071	3.1205	2.5607	2.5607	2.0769		1.0912	4.1116	4.1116	3.4990	2.7334	3.8056
C7	1.4953	2.1719	2.1428	2.1428	1.3348	1.0912		3.2571	3.2571	2.5549	2.6681	2.7320
H8	3.9166	3.5289	4.4708	4.8073	2.1379	4.1116	3.2571		1.7689	1.0978	2.9170	1.7811
H9	3.9166	3.5289	4.8073	4.4708	2.1379	4.1116	3.2571	1.7689		1.0978	2.9170	1.7811
C10	3.1656	2.7909	3.9216	3.9216	1.4910	3.4990	2.5549	1.0978	1.0978		2.7122	1.0943
Cl11	4.1162	4.4657	4.7035	4.7035	1.7650	2.7334	2.6681	2.9170	2.9170	2.7122		3.6869
H12	2.7763	2.0693	3.5171	3.5171	2.1445	3.8056	2.7320	1.7811	1.7811	1.0943	3.6869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.311	C1	C7	H6	116.278
H2	C1	H3	107.942	H2	C1	H4	107.942
H2	C1	C7	113.088	H3	C1	H4	106.774
H3	C1	C7	110.425	H4	C1	C7	110.425
C5	C7	H6	117.411	C5	C10	H8	110.428
C5	C10	H9	110.428	C5	C10	H12	111.161
C7	C5	C10	129.326	C7	C5	Cl11	118.133
H8	C10	H9	107.350	H8	C10	H12	108.684
H9	C10	H12	108.684	C10	C5	Cl11	112.541

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

using model chemistry: mPW1PW91/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	0.129
2	H	-0.261
3	H	0.031
4	H	0.031
5	C	-0.097
6	H	-0.521
7	C	0.800
8	H	0.050
9	H	0.050
10	C	0.238
11	Cl	-0.280
12	H	-0.171

	x	y	z	Total
	-2.174	0.171	0.000	2.181
CHELPG
AIM
ESP

	x	y	z
x	11.963	1.444	0.000
y	1.444	10.416	0.000
z	0.000	0.000	7.225

<r²>	183.917
(<r²>)^1/2	13.562

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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