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	hartrees
Energy at 0K	-634.245908
Energy at 298.15K	-634.247911
HF Energy	-634.245908
Nuclear repulsion energy	136.680617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3195	7.49
2	A'	3238	3137	2.26
3	A'	1706	1652	16.87
4	A'	1364	1321	1.62
5	A'	1226	1187	3.58
6	A'	1136	1101	100.82
7	A'	791	766	51.36
8	A'	421	408	2.30
9	A'	256	248	6.56
10	A"	968	938	73.13
11	A"	825	800	39.00
12	A"	268	259	1.90

Atom	x (Å)	y (Å)
C1	0.000	0.524
C2	1.051	-0.282
Cl3	-1.667	-0.211
F4	2.336	0.210
H5	0.016	1.602
H6	0.988	-1.362

	C1	C2	Cl3	F4	H5	H6
C1		1.3248	1.8218	2.3572	1.0778	2.1294
C2	1.3248		2.7194	1.3760	2.1493	1.0822
Cl3	1.8218	2.7194		4.0254	2.4738	2.8940
F4	2.3572	1.3760	4.0254		2.7050	2.0716
H5	1.0778	2.1493	2.4738	2.7050		3.1192
H6	2.1294	1.0822	2.8940	2.0716	3.1192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.553	C1	C2	H6	124.114
C2	C1	Cl3	118.735	C2	C1	H5	126.600
Cl3	C1	H5	114.665	F4	C2	H6	114.333

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

using model chemistry: TPSSh/3-21G

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	-0.494
2	C	0.145
3	Cl	0.066
4	F	-0.256
5	H	0.289
6	H	0.250

	x	y	z	Total
	0.632	-0.002	0.000	0.632
CHELPG
AIM
ESP

	x	y	z
x	6.916	0.080	0.000
y	0.080	3.621	0.000
z	0.000	0.000	1.366

<r²>	130.503
(<r²>)^1/2	11.424