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	hartrees
Energy at 0K	-637.114903
Energy at 298.15K	-637.116897
HF Energy	-637.114903
Nuclear repulsion energy	139.093036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3121	7.72
2	A'	3141	3105	5.97
3	A'	1646	1627	19.18
4	A'	1283	1269	0.74
5	A'	1202	1188	1.04
6	A'	1105	1092	184.35
7	A'	853	844	60.07
8	A'	438	433	1.40
9	A'	263	260	5.52
10	A"	884	874	66.74
11	A"	760	751	7.75
12	A"	262	259	0.80

Atom	x (Å)	y (Å)
C1	0.000	0.477
C2	1.030	-0.367
Cl3	-1.645	-0.098
F4	2.300	0.100
H5	0.116	1.560
H6	0.967	-1.456

	C1	C2	Cl3	F4	H5	H6
C1		1.3322	1.7425	2.3309	1.0886	2.1621
C2	1.3322		2.6886	1.3532	2.1331	1.0906
Cl3	1.7425	2.6886		3.9499	2.4181	2.9444
F4	2.3309	1.3532	3.9499		2.6274	2.0487
H5	1.0886	2.1331	2.4181	2.6274		3.1339
H6	2.1621	1.0906	2.9444	2.0487	3.1339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.452	C1	C2	H6	126.056
C2	C1	Cl3	121.376	C2	C1	H5	123.251
Cl3	C1	H5	115.373	F4	C2	H6	113.492

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.153
2	C	0.055
3	Cl	-0.054
4	F	-0.154
5	H	0.188
6	H	0.118

	x	y	z	Total
	-0.026	-0.173	0.000	0.175
CHELPG
AIM
ESP

	x	y	z
x	7.769	-0.306	0.000
y	-0.306	4.668	0.000
z	0.000	0.000	3.179

<r²>	126.694
(<r²>)^1/2	11.256