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	hartrees
Energy at 0K	-615.106742
Energy at 298.15K	-615.113912
HF Energy	-615.106742
Nuclear repulsion energy	212.186871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	2998	8.68
2	A'	3277	2964	27.79
3	A'	3254	2943	15.57
4	A'	3175	2872	16.54
5	A'	3160	2859	40.04
6	A'	1876	1697	11.97
7	A'	1613	1459	7.45
8	A'	1603	1450	4.65
9	A'	1551	1403	2.55
10	A'	1539	1392	1.60
11	A'	1469	1329	0.83
12	A'	1248	1129	43.13
13	A'	1167	1055	20.74
14	A'	1076	974	8.01
15	A'	973	880	22.89
16	A'	716	648	24.61
17	A'	467	423	9.13
18	A'	370	335	0.45
19	A'	288	260	0.44
20	A"	3224	2916	16.13
21	A"	3200	2894	24.88
22	A"	1602	1449	11.30
23	A"	1593	1441	2.77
24	A"	1172	1060	2.92
25	A"	1164	1053	2.07
26	A"	953	862	14.21
27	A"	493	446	4.36
28	A"	253	229	0.45
29	A"	183	165	0.31
30	A"	137	124	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.204	-1.052	0.000
H2	-2.706	-0.097	0.000
H3	-2.533	-1.606	0.873
H4	-2.533	-1.606	-0.873
C5	0.000	0.171	0.000
H6	-0.172	-1.867	0.000
C7	-0.707	-0.936	0.000
H8	-0.078	2.110	0.874
H9	-0.078	2.110	-0.874
C10	-0.458	1.596	0.000
Cl11	1.756	0.036	0.000
H12	-1.535	1.665	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0790	1.0847	1.0847	2.5204	2.1894	1.5008	3.9094	3.9094	3.1714	4.1064	2.7980
H2	1.0790		1.7513	1.7513	2.7196	3.0915	2.1677	3.5420	3.5420	2.8143	4.4643	2.1159
H3	1.0847	1.7513		1.7450	3.2150	2.5311	2.1316	4.4540	4.7842	3.9137	4.6748	3.5292
H4	1.0847	1.7513	1.7450		3.2150	2.5311	2.1316	4.7842	4.4540	3.9137	4.6748	3.5292
C5	2.5204	2.7196	3.2150	3.2150		2.0455	1.3137	2.1284	2.1284	1.4966	1.7612	2.1419
H6	2.1894	3.0915	2.5311	2.5311	2.0455		1.0744	4.0734	4.0734	3.4748	2.7088	3.7860
C7	1.5008	2.1677	2.1316	2.1316	1.3137	1.0744		3.2309	3.2309	2.5439	2.6482	2.7293
H8	3.9094	3.5420	4.4540	4.7842	2.1284	4.0734	3.2309		1.7478	1.0831	2.9033	1.7566
H9	3.9094	3.5420	4.7842	4.4540	2.1284	4.0734	3.2309	1.7478		1.0831	2.9033	1.7566
C10	3.1714	2.8143	3.9137	3.9137	1.4966	3.4748	2.5439	1.0831	1.0831		2.7085	1.0790
Cl11	4.1064	4.4643	4.6748	4.6748	1.7612	2.7088	2.6482	2.9033	2.9033	2.7085		3.6721
H12	2.7980	2.1159	3.5292	3.5292	2.1419	3.7860	2.7293	1.7566	1.7566	1.0790	3.6721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	127.022	C1	C7	H6	115.470
H2	C1	H3	108.074	H2	C1	H4	108.074
H2	C1	C7	113.322	H3	C1	H4	107.104
H3	C1	C7	110.025	H4	C1	C7	110.025
C5	C7	H6	117.508	C5	C10	H8	110.158
C5	C10	H9	110.158	C5	C10	H12	111.503
C7	C5	C10	129.589	C7	C5	Cl11	118.179
H8	C10	H9	107.580	H8	C10	H12	108.669
H9	C10	H12	108.669	C10	C5	Cl11	112.232

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

using model chemistry: HF/daug-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	-1.047
2	H	0.234
3	H	0.214
4	H	0.214
5	C	1.180
6	H	0.775
7	C	-0.508
8	H	0.276
9	H	0.276
10	C	-1.320
11	Cl	-0.634
12	H	0.341

	x	y	z	Total
	-2.322	0.157	0.000	2.327
CHELPG
AIM
ESP

	x	y	z
x	11.279	1.415	0.000
y	1.415	9.850	0.000
z	0.000	0.000	6.969

<r²>	183.083
(<r²>)^1/2	13.531

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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