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	hartrees
Energy at 0K	-616.707838
Energy at 298.15K	-616.714554
HF Energy	-616.707838
Nuclear repulsion energy	208.445121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3074	12.21
2	A'	3061	3037	23.18
3	A'	3052	3027	16.18
4	A'	2973	2949	16.20
5	A'	2956	2932	35.52
6	A'	1678	1664	12.94
7	A'	1487	1475	6.45
8	A'	1478	1466	2.74
9	A'	1412	1400	3.09
10	A'	1397	1386	1.52
11	A'	1335	1324	2.86
12	A'	1125	1116	40.16
13	A'	1063	1054	26.04
14	A'	986	978	11.02
15	A'	885	878	23.90
16	A'	645	639	25.97
17	A'	417	414	11.97
18	A'	339	336	0.44
19	A'	262	260	0.48
20	A"	3021	2996	14.95
21	A"	2994	2970	23.40
22	A"	1474	1462	6.70
23	A"	1465	1453	4.48
24	A"	1054	1045	0.01
25	A"	1037	1029	0.03
26	A"	826	819	17.28
27	A"	425	421	2.71
28	A"	224	222	0.25
29	A"	173	171	0.18
30	A"	131	130	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.221	-1.103	0.000
H2	-2.742	-0.134	0.000
H3	-2.559	-1.669	0.886
H4	-2.559	-1.669	-0.886
C5	0.000	0.174	0.000
H6	-0.162	-1.918	0.000
C7	-0.712	-0.971	0.000
H8	-0.126	2.143	0.888
H9	-0.126	2.143	-0.888
C10	-0.495	1.603	0.000
Cl11	1.790	0.073	0.000
H12	-1.594	1.646	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0996	1.1048	1.1048	2.5618	2.2146	1.5152	3.9641	3.9641	3.2092	4.1802	2.8191
H2	1.0996		1.7816	1.7816	2.7591	3.1364	2.1956	3.5802	3.5802	2.8400	4.5369	2.1180
H3	1.1048	1.7816		1.7725	3.2760	2.5681	2.1650	4.5226	4.8582	3.9688	4.7687	3.5644
H4	1.1048	1.7816	1.7725		3.2760	2.5681	2.1650	4.8582	4.5226	3.9688	4.7687	3.5644
C5	2.5618	2.7591	3.2760	3.2760		2.0979	1.3477	2.1638	2.1638	1.5121	1.7931	2.1695
H6	2.2146	3.1364	2.5681	2.5681	2.0979		1.0952	4.1570	4.1570	3.5361	2.7883	3.8404
C7	1.5152	2.1956	2.1650	2.1650	1.3477	1.0952		3.2904	3.2904	2.5824	2.7109	2.7610
H8	3.9641	3.5802	4.5226	4.8582	2.1638	4.1570	3.2904		1.7757	1.1030	2.9572	1.7862
H9	3.9641	3.5802	4.8582	4.5226	2.1638	4.1570	3.2904	1.7757		1.1030	2.9572	1.7862
C10	3.2092	2.8400	3.9688	3.9688	1.5121	3.5361	2.5824	1.1030	1.1030		2.7499	1.0997
Cl11	4.1802	4.5369	4.7687	4.7687	1.7931	2.7883	2.7109	2.9572	2.9572	2.7499		3.7317
H12	2.8191	2.1180	3.5644	3.5644	2.1695	3.8404	2.7610	1.7862	1.7862	1.0997	3.7317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	126.881	C1	C7	H6	115.130
H2	C1	H3	107.843	H2	C1	H4	107.843
H2	C1	C7	113.263	H3	C1	H4	106.680
H3	C1	C7	110.473	H4	C1	C7	110.473
C5	C7	H6	117.989	C5	C10	H8	110.700
C5	C10	H9	110.700	C5	C10	H12	111.348
C7	C5	C10	129.016	C7	C5	Cl11	118.655
H8	C10	H9	107.213	H8	C10	H12	108.371
H9	C10	H12	108.371	C10	C5	Cl11	112.330

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.451
2	H	0.143
3	H	0.151
4	H	0.151
5	C	-0.003
6	H	0.128
7	C	-0.066
8	H	0.163
9	H	0.163
10	C	-0.454
11	Cl	-0.074
12	H	0.150

	x	y	z	Total
	-2.170	0.277	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	10.721	1.367	0.000
y	1.367	8.672	0.000
z	0.000	0.000	5.006

<r²>	188.309
(<r²>)^1/2	13.723

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

using model chemistry: BLYP/6-31G*

States and conformations

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