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	hartrees
Energy at 0K	-637.092949
Energy at 298.15K	-637.095042
HF Energy	-637.092949
Nuclear repulsion energy	140.187709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3131	7.72
2	A'	3242	3118	5.79
3	A'	1747	1680	27.25
4	A'	1308	1257	0.17
5	A'	1215	1169	3.27
6	A'	1182	1137	184.76
7	A'	896	862	54.04
8	A'	457	439	1.67
9	A'	269	259	5.73
10	A"	932	896	50.32
11	A"	813	781	17.17
12	A"	278	268	1.33

Atom	x (Å)	y (Å)
C1	0.000	0.478
C2	1.023	-0.369
Cl3	-1.632	-0.085
F4	2.281	0.077
H5	0.130	1.560
H6	0.937	-1.458

	C1	C2	Cl3	F4	H5	H6
C1		1.3286	1.7259	2.3161	1.0903	2.1506
C2	1.3286		2.6704	1.3345	2.1264	1.0920
Cl3	1.7259	2.6704		3.9162	2.4104	2.9127
F4	2.3161	1.3345	3.9162		2.6130	2.0401
H5	1.0903	2.1264	2.4104	2.6130		3.1242
H6	2.1506	1.0920	2.9127	2.0401	3.1242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.852	C1	C2	H6	125.076
C2	C1	Cl3	121.364	C2	C1	H5	122.766
Cl3	C1	H5	115.870	F4	C2	H6	114.073

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

using model chemistry: PBE1PBE/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	-0.150
2	C	0.234
3	Cl	-0.056
4	F	-0.165
5	H	0.087
6	H	0.050

	x	y	z	Total
	0.211	-0.158	0.000	0.264
CHELPG
AIM
ESP

	x	y	z
x	6.991	-0.337	0.000
y	-0.337	4.246	0.000
z	0.000	0.000	2.267

<r²>	124.590
(<r²>)^1/2	11.162