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	hartrees
Energy at 0K	-637.524831
Energy at 298.15K	-637.526891
HF Energy	-637.524831
Nuclear repulsion energy	140.084216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3122	7.45
2	A'	3211	3110	6.17
3	A'	1691	1637	24.21
4	A'	1323	1281	0.54
5	A'	1236	1197	2.24
6	A'	1139	1102	186.47
7	A'	872	844	57.23
8	A'	447	432	1.49
9	A'	263	255	5.76
10	A"	927	897	58.18
11	A"	805	779	8.07
12	A"	272	264	1.18

Atom	x (Å)	y (Å)
C1	0.000	0.479
C2	1.020	-0.365
Cl3	-1.632	-0.096
F4	2.284	0.094
H5	0.114	1.552
H6	0.953	-1.444

	C1	C2	Cl3	F4	H5	H6
C1		1.3240	1.7305	2.3163	1.0796	2.1461
C2	1.3240		2.6661	1.3444	2.1205	1.0814
Cl3	1.7305	2.6661		3.9208	2.4018	2.9151
F4	2.3163	1.3444	3.9208		2.6142	2.0344
H5	1.0796	2.1205	2.4018	2.6142		3.1116
H6	2.1461	1.0814	2.9151	2.0344	3.1116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.458	C1	C2	H6	125.996
C2	C1	Cl3	121.003	C2	C1	H5	123.499
Cl3	C1	H5	115.498	F4	C2	H6	113.546

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.105
2	C	0.132
3	Cl	-0.097
4	F	-0.165
5	H	0.135
6	H	0.100

	x	y	z	Total
	0.137	-0.129	0.000	0.188
CHELPG
AIM
ESP

	x	y	z
x	7.783	-0.299	0.000
y	-0.299	4.817	0.000
z	0.000	0.000	3.238

<r²>	124.858
(<r²>)^1/2	11.174