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	hartrees
Energy at 0K	-637.467670
Energy at 298.15K	-637.469710
HF Energy	-637.467670
Nuclear repulsion energy	139.261683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3134	3.58
2	A'	3233	3128	10.45
3	A'	1692	1637	21.59
4	A'	1311	1268	0.72
5	A'	1225	1185	2.61
6	A'	1112	1076	194.30
7	A'	867	839	59.86
8	A'	442	428	1.39
9	A'	263	255	5.90
10	A"	911	882	60.67
11	A"	795	769	5.39
12	A"	268	259	1.12

Atom	x (Å)	y (Å)
C1	0.000	0.482
C2	1.024	-0.370
Cl3	-1.640	-0.097
F4	2.296	0.098
H5	0.110	1.564
H6	0.963	-1.457

	C1	C2	Cl3	F4	H5	H6
C1		1.3320	1.7394	2.3282	1.0873	2.1644
C2	1.3320		2.6778	1.3561	2.1388	1.0879
Cl3	1.7394	2.6778		3.9413	2.4132	2.9364
F4	2.3282	1.3561	3.9413		2.6318	2.0482
H5	1.0873	2.1388	2.4132	2.6318		3.1381
H6	2.1644	1.0879	2.9364	2.0482	3.1381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.015	C1	C2	H6	126.572
C2	C1	Cl3	120.766	C2	C1	H5	123.948
Cl3	C1	H5	115.286	F4	C2	H6	113.413

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.014
2	C	1.166
3	Cl	-0.195
4	F	-0.431
5	H	-0.341
6	H	-0.213

	x	y	z	Total
	0.033	-0.124	0.000	0.128
CHELPG
AIM
ESP

	x	y	z
x	8.451	-0.320	0.000
y	-0.320	5.500	0.000
z	0.000	0.000	4.328

<r²>	126.244
(<r²>)^1/2	11.236