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	hartrees
Energy at 0K	-637.068858
Energy at 298.15K	-637.070841
HF Energy	-637.068858
Nuclear repulsion energy	138.740884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3144	6.16
2	A'	3155	3136	8.88
3	A'	1646	1636	19.76
4	A'	1262	1254	0.72
5	A'	1181	1174	1.39
6	A'	1090	1084	187.55
7	A'	856	851	56.04
8	A'	435	432	1.29
9	A'	261	259	5.11
10	A"	866	860	60.54
11	A"	765	760	4.85
12	A"	260	259	0.81

Atom	x (Å)	y (Å)
C1	0.000	0.481
C2	1.026	-0.381
Cl3	-1.646	-0.084
F4	2.306	0.081
H5	0.123	1.571
H6	0.955	-1.475

	C1	C2	Cl3	F4	H5	H6
C1		1.3401	1.7408	2.3405	1.0962	2.1772
C2	1.3401		2.6890	1.3607	2.1500	1.0970
Cl3	1.7408	2.6890		3.9559	2.4227	2.9500
F4	2.3405	1.3607	3.9559		2.6425	2.0611
H5	1.0962	2.1500	2.4227	2.6425		3.1574
H6	2.1772	1.0970	2.9500	2.0611	3.1574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.126	C1	C2	H6	126.311
C2	C1	Cl3	121.016	C2	C1	H5	123.578
Cl3	C1	H5	115.406	F4	C2	H6	113.564

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

using model chemistry: PBEPBEultrafine/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	0.092
2	C	1.154
3	Cl	-0.151
4	F	-0.384
5	H	-0.420
6	H	-0.291

	x	y	z	Total
	0.008	-0.117	0.000	0.117
CHELPG
AIM
ESP

	x	y	z
x	8.739	-0.325	0.000
y	-0.325	5.682	0.000
z	0.000	0.000	4.439

<r²>	127.158
(<r²>)^1/2	11.276