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	hartrees
Energy at 0K	-637.014261
Energy at 298.15K	-637.016245
HF Energy	-637.014261
Nuclear repulsion energy	139.098267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3127	8.49
2	A'	3153	3101	7.12
3	A'	1671	1643	21.21
4	A'	1295	1274	0.07
5	A'	1213	1193	2.57
6	A'	1152	1133	154.80
7	A'	864	849	55.13
8	A'	440	433	1.48
9	A'	263	259	4.81
10	A"	891	877	52.00
11	A"	748	735	13.32
12	A"	266	261	0.82

Atom	x (Å)	y (Å)
C1	0.000	0.480
C2	1.031	-0.376
Cl3	-1.645	-0.082
F4	2.301	0.075
H5	0.126	1.564
H6	0.949	-1.467

	C1	C2	Cl3	F4	H5	H6
C1		1.3395	1.7383	2.3359	1.0916	2.1661
C2	1.3395		2.6916	1.3480	2.1404	1.0943
Cl3	1.7383	2.6916		3.9488	2.4181	2.9408
F4	2.3359	1.3480	3.9488		2.6351	2.0509
H5	1.0916	2.1404	2.4181	2.6351		3.1410
H6	2.1661	1.0943	2.9408	2.0509	3.1410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.728	C1	C2	H6	125.447
C2	C1	Cl3	121.431	C2	C1	H5	123.064
Cl3	C1	H5	115.505	F4	C2	H6	113.824

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.333
2	C	0.170
3	Cl	0.010
4	F	-0.224
5	H	0.209
6	H	0.168

	x	y	z	Total
	0.402	-0.109	0.000	0.416
CHELPG
AIM
ESP

	x	y	z
x	7.259	-0.303	0.000
y	-0.303	4.230	0.000
z	0.000	0.000	2.229

<r²>	126.193
(<r²>)^1/2	11.234