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	hartrees
Energy at 0K	-637.528514
Energy at 298.15K	-637.530585
HF Energy	-637.528514
Nuclear repulsion energy	139.971957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3118	4.79
2	A'	3217	3112	9.69
3	A'	1696	1641	25.04
4	A'	1323	1280	0.57
5	A'	1240	1199	2.25
6	A'	1129	1092	196.49
7	A'	867	839	58.73
8	A'	447	432	1.41
9	A'	271	262	5.74
10	A"	922	892	57.73
11	A"	822	795	8.03
12	A"	270	261	1.18

Atom	x (Å)	y (Å)
C1	0.000	0.474
C2	1.025	-0.358
Cl3	-1.635	-0.107
F4	2.285	0.114
H5	0.110	1.547
H6	0.970	-1.437

	C1	C2	Cl3	F4	H5	H6
C1		1.3202	1.7353	2.3134	1.0783	2.1427
C2	1.3202		2.6717	1.3457	2.1134	1.0797
Cl3	1.7353	2.6717		3.9264	2.4042	2.9244
F4	2.3134	1.3457	3.9264		2.6051	2.0330
H5	1.0783	2.1134	2.4042	2.6051		3.1048
H6	2.1427	1.0797	2.9244	2.0330	3.1048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.397	C1	C2	H6	126.160
C2	C1	Cl3	121.347	C2	C1	H5	123.239
Cl3	C1	H5	115.414	F4	C2	H6	113.444

All results from a given calculation for CHFCHCl ((E)-1-chloro-2-fluoroethene)

using model chemistry: B3LYPultrafine/aug-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	-0.286
2	C	-0.088
3	Cl	-0.150
4	F	-0.380
5	H	0.404
6	H	0.501

	x	y	z	Total
	0.005	-0.137	0.000	0.137
CHELPG
AIM
ESP

	x	y	z
x	8.467	-0.325	0.000
y	-0.325	5.582	0.000
z	0.000	0.000	4.463

<r²>	125.494
(<r²>)^1/2	11.202