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	hartrees
Energy at 0K	-614.887845
Energy at 298.15K	-614.894703
Nuclear repulsion energy	213.344657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3056	4.17
2	A'	3059	3026	7.56
3	A'	3051	3018	8.30
4	A'	2964	2931	8.90
5	A'	2955	2923	19.99
6	A'	1716	1697	14.38
7	A'	1415	1400	10.71
8	A'	1400	1385	6.39
9	A'	1351	1336	20.84
10	A'	1344	1330	5.34
11	A'	1284	1270	0.91
12	A'	1133	1121	17.03
13	A'	1061	1050	62.09
14	A'	993	982	11.14
15	A'	906	896	9.32
16	A'	683	675	17.40
17	A'	440	435	7.26
18	A'	341	338	0.57
19	A'	271	268	0.42
20	A"	3027	2994	2.62
21	A"	3009	2976	6.17
22	A"	1398	1383	11.58
23	A"	1386	1371	8.51
24	A"	1013	1002	0.02
25	A"	1006	995	0.30
26	A"	818	809	20.52
27	A"	440	435	4.31
28	A"	230	227	0.66
29	A"	182	180	0.39
30	A"	146	145	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.107	-1.167	0.000
H2	-2.646	-0.210	0.000
H3	-2.439	-1.739	0.881
H4	-2.439	-1.739	-0.881
C5	0.000	0.167	0.000
H6	-0.031	-1.904	0.000
C7	-0.642	-0.995	0.000
H8	-0.228	2.088	0.883
H9	-0.228	2.088	-0.883
C10	-0.567	1.524	0.000
Cl11	1.739	0.161	0.000
H12	-1.665	1.500	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0984	1.1020	1.1020	2.4939	2.2023	1.4751	3.8603	3.8603	3.1008	4.0691	2.7030
H2	1.0984		1.7771	1.7771	2.6726	3.1151	2.1525	3.4501	3.4501	2.7074	4.4008	1.9709
H3	1.1020	1.7771		1.7625	3.2189	2.5693	2.1356	4.4196	4.7588	3.8643	4.6742	3.4447
H4	1.1020	1.7771	1.7625		3.2189	2.5693	2.1356	4.7588	4.4196	3.8643	4.6742	3.4447
C5	2.4939	2.6726	3.2189	3.2189		2.0713	1.3282	2.1260	2.1260	1.4705	1.7394	2.1323
H6	2.2023	3.1151	2.5693	2.5693	2.0713		1.0942	4.0926	4.0926	3.4695	2.7201	3.7750
C7	1.4751	2.1525	2.1356	2.1356	1.3282	1.0942		3.2337	3.2337	2.5209	2.6472	2.6968
H8	3.8603	3.4501	4.4196	4.7588	2.1260	4.0926	3.2337		1.7667	1.1010	2.8921	1.7860
H9	3.8603	3.4501	4.7588	4.4196	2.1260	4.0926	3.2337	1.7667		1.1010	2.8921	1.7860
C10	3.1008	2.7074	3.8643	3.8643	1.4705	3.4695	2.5209	1.1010	1.1010		2.6789	1.0985
Cl11	4.0691	4.4008	4.6742	4.6742	1.7394	2.7201	2.6472	2.8921	2.8921	2.6789		3.6580
H12	2.7030	1.9709	3.4447	3.4447	2.1323	3.7750	2.6968	1.7860	1.7860	1.0985	3.6580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	125.568	C1	C7	H6	117.228
H2	C1	H3	107.727	H2	C1	H4	107.727
H2	C1	C7	112.706	H3	C1	H4	106.197
H3	C1	C7	111.093	H4	C1	C7	111.093
C5	C7	H6	117.205	C5	C10	H8	110.718
C5	C10	H9	110.718	C5	C10	H12	111.383
C7	C5	C10	128.440	C7	C5	Cl11	118.684
H8	C10	H9	106.706	H8	C10	H12	108.583
H9	C10	H12	108.583	C10	C5	Cl11	112.877

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

using model chemistry: LSDA/cc-pVTZ

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	-0.324
2	H	0.107
3	H	0.126
4	H	0.126
5	C	0.009
6	H	0.133
7	C	-0.139
8	H	0.137
9	H	0.137
10	C	-0.320
11	Cl	-0.100
12	H	0.108

	x	y	z	Total
	-1.968	0.112	0.000	1.971
CHELPG
AIM
ESP

	x	y	z
x	11.585	1.549	0.000
y	1.549	10.287	0.000
z	0.000	0.000	6.360

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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