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	hartrees
Energy at 0K	-637.200473
Energy at 298.15K	-637.202549
HF Energy	-636.996257
Nuclear repulsion energy	139.758655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3115	6.35
2	A'	3256	3107	6.79
3	A'	1706	1628	22.57
4	A'	1343	1282	0.71
5	A'	1259	1202	2.92
6	A'	1139	1087	187.39
7	A'	879	839	59.32
8	A'	450	430	1.67
9	A'	274	262	6.64
10	A"	930	887	64.81
11	A"	797	760	8.55
12	A"	271	259	1.41

Atom	x (Å)	y (Å)
C1	0.000	0.477
C2	1.028	-0.355
Cl3	-1.637	-0.114
F4	2.287	0.121
H5	0.108	1.550
H6	0.976	-1.432

	C1	C2	Cl3	F4	H5	H6
C1		1.3224	1.7410	2.3148	1.0779	2.1445
C2	1.3224		2.6764	1.3459	2.1148	1.0792
Cl3	1.7410	2.6764		3.9317	2.4115	2.9268
F4	2.3148	1.3459	3.9317		2.6057	2.0332
H5	1.0779	2.1148	2.4115	2.6057		3.1058
H6	2.1445	1.0792	2.9268	2.0332	3.1058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.335	C1	C2	H6	126.187
C2	C1	Cl3	121.167	C2	C1	H5	123.220
Cl3	C1	H5	115.614	F4	C2	H6	113.477

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

using model chemistry: B2PLYP/TZVP

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	-0.127
2	C	0.092
3	Cl	-0.070
4	F	-0.196
5	H	0.181
6	H	0.119

	x	y	z	Total
	-0.065	-0.197	0.000	0.207
CHELPG
AIM
ESP

	x	y	z
x	7.336	-0.298	0.000
y	-0.298	4.479	0.000
z	0.000	0.000	3.091

<r²>	125.847
(<r²>)^1/2	11.218