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	hartrees
Energy at 0K	-615.101636
Energy at 298.15K	-615.108797
HF Energy	-615.101636
Nuclear repulsion energy	212.361038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3010	9.45
2	A'	3283	2975	28.64
3	A'	3259	2954	15.64
4	A'	3179	2882	17.32
5	A'	3165	2868	40.28
6	A'	1876	1701	12.38
7	A'	1613	1462	7.50
8	A'	1603	1453	4.81
9	A'	1551	1406	2.65
10	A'	1540	1396	1.55
11	A'	1469	1332	1.00
12	A'	1249	1132	42.47
13	A'	1167	1057	20.82
14	A'	1077	976	8.03
15	A'	974	883	22.73
16	A'	719	651	24.00
17	A'	469	425	9.00
18	A'	371	337	0.46
19	A'	288	261	0.43
20	A"	3228	2926	17.04
21	A"	3204	2904	26.08
22	A"	1602	1452	11.06
23	A"	1594	1445	2.56
24	A"	1171	1061	3.09
25	A"	1162	1053	1.96
26	A"	953	864	15.09
27	A"	494	448	4.06
28	A"	252	229	0.45
29	A"	177	161	0.31
30	A"	129	117	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.190	-1.068	0.000
H2	-2.704	-0.120	0.000
H3	-2.516	-1.625	0.872
H4	-2.516	-1.625	-0.872
C5	0.000	0.174	0.000
H6	-0.145	-1.858	0.000
C7	-0.696	-0.937	0.000
H8	-0.094	2.111	0.873
H9	-0.094	2.111	-0.873
C10	-0.470	1.593	0.000
Cl11	1.750	0.046	0.000
H12	-1.546	1.658	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0780	1.0844	1.0844	2.5173	2.1916	1.4994	3.9065	3.9065	3.1681	4.0942	2.8004
H2	1.0780		1.7487	1.7487	2.7196	3.0924	2.1672	3.5428	3.5428	2.8149	4.4569	2.1214
H3	1.0844	1.7487		1.7430	3.2130	2.5365	2.1319	4.4522	4.7818	3.9112	4.6635	3.5316
H4	1.0844	1.7487	1.7430		3.2130	2.5365	2.1319	4.7818	4.4522	3.9112	4.6635	3.5316
C5	2.5173	2.7196	3.2130	3.2130		2.0364	1.3105	2.1272	2.1272	1.4951	1.7548	2.1430
H6	2.1916	3.0924	2.5365	2.5365	2.0364		1.0730	4.0640	4.0640	3.4657	2.6860	3.7839
C7	1.4994	2.1672	2.1319	2.1319	1.3105	1.0730		3.2271	3.2271	2.5396	2.6360	2.7299
H8	3.9065	3.5428	4.4522	4.7818	2.1272	4.0640	3.2271		1.7459	1.0827	2.9035	1.7540
H9	3.9065	3.5428	4.7818	4.4522	2.1272	4.0640	3.2271	1.7459		1.0827	2.9035	1.7540
C10	3.1681	2.8149	3.9112	3.9112	1.4951	3.4657	2.5396	1.0827	1.0827		2.7063	1.0779
Cl11	4.0942	4.4569	4.6635	4.6635	1.7548	2.6860	2.6360	2.9035	2.9035	2.7063		3.6693
H12	2.8004	2.1214	3.5316	3.5316	2.1430	3.7839	2.7299	1.7540	1.7540	1.0779	3.6693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	127.107	C1	C7	H6	115.859
H2	C1	H3	107.932	H2	C1	H4	107.932
H2	C1	C7	113.448	H3	C1	H4	106.971
H3	C1	C7	110.158	H4	C1	C7	110.158
C5	C7	H6	117.034	C5	C10	H8	110.194
C5	C10	H9	110.194	C5	C10	H12	111.765
C7	C5	C10	129.585	C7	C5	Cl11	117.897
H8	C10	H9	107.473	H8	C10	H12	108.547
H9	C10	H12	108.547	C10	C5	Cl11	112.518

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

using model chemistry: HF/Def2TZVPP

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	-0.142
2	H	0.056
3	H	0.067
4	H	0.067
5	C	0.046
6	H	0.075
7	C	-0.084
8	H	0.076
9	H	0.076
10	C	-0.145
11	Cl	-0.154
12	H	0.061

	x	y	z	Total
	-2.243	0.137	0.000	2.247
CHELPG
AIM
ESP

	x	y	z
x	10.668	1.476	0.000
y	1.476	9.400	0.000
z	0.000	0.000	6.321

<r²>	182.788
(<r²>)^1/2	13.520

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

using model chemistry: HF/Def2TZVPP

States and conformations

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