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	hartrees
Energy at 0K	-637.410672
Energy at 298.15K	-637.412727
HF Energy	-637.410672
Nuclear repulsion energy	139.527197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3119	8.44
2	A'	3237	3101	6.27
3	A'	1727	1654	23.86
4	A'	1340	1284	0.05
5	A'	1254	1202	4.07
6	A'	1172	1123	165.22
7	A'	875	838	57.94
8	A'	449	430	1.72
9	A'	272	261	5.81
10	A"	934	895	48.49
11	A"	797	763	15.10
12	A"	273	262	1.55

Atom	x (Å)	y (Å)
C1	0.000	0.477
C2	1.032	-0.359
Cl3	-1.641	-0.105
F4	2.292	0.108
H5	0.111	1.554
H6	0.970	-1.442

	C1	C2	Cl3	F4	H5	H6
C1		1.3283	1.7415	2.3214	1.0828	2.1503
C2	1.3283		2.6854	1.3432	2.1236	1.0849
Cl3	1.7415	2.6854		3.9388	2.4132	2.9333
F4	2.3214	1.3432	3.9388		2.6174	2.0368
H5	1.0828	2.1236	2.4132	2.6174		3.1170
H6	2.1503	1.0849	2.9333	2.0368	3.1170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.673	C1	C2	H6	125.711
C2	C1	Cl3	121.451	C2	C1	H5	123.143
Cl3	C1	H5	115.405	F4	C2	H6	113.616

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

using model chemistry: B3LYPultrafine/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	-0.302
2	C	0.205
3	Cl	-0.009
4	F	-0.260
5	H	0.202
6	H	0.165

	x	y	z	Total
	0.336	-0.130	0.000	0.360
CHELPG
AIM
ESP

	x	y	z
x	7.031	-0.299	0.000
y	-0.299	4.135	0.000
z	0.000	0.000	2.191

<r²>	125.721
(<r²>)^1/2	11.213