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	hartrees
Energy at 0K	-637.131620
Energy at 298.15K	-637.133829
HF Energy	-637.131620
Nuclear repulsion energy	148.530786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3198	0.29
2	A'	3116	3095	3.92
3	A'	1662	1650	160.31
4	A'	1353	1343	1.84
5	A'	1152	1144	187.98
6	A'	925	919	38.44
7	A'	672	668	47.78
8	A'	421	418	0.62
9	A'	362	359	0.04
10	A"	804	798	57.98
11	A"	694	689	0.06
12	A"	522	519	1.55

Atom	x (Å)	y (Å)
C1	0.000	0.457
C2	-1.012	1.318
F3	1.283	0.839
Cl4	-0.155	-1.268
H5	-0.804	2.386
H6	-2.037	0.964

	C1	C2	F3	Cl4	H5	H6
C1		1.3284	1.3387	1.7317	2.0899	2.0995
C2	1.3284		2.3443	2.7239	1.0878	1.0848
F3	1.3387	2.3443		2.5508	2.5982	3.3228
Cl4	1.7317	2.7239	2.5508		3.7109	2.9198
H5	2.0899	1.0878	2.5982	3.7109		1.8816
H6	2.0995	1.0848	3.3228	2.9198	1.8816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.415	C1	C2	H6	120.581
C2	C1	F3	123.028	C2	C1	Cl4	125.260
F3	C1	Cl4	111.712	H5	C2	H6	120.004

All results from a given calculation for C₂H₂ClF (1-chloro-1-fluoroethylene)

using model chemistry: PBEPBE/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	0.177
2	C	-0.277
3	F	-0.108
4	Cl	-0.061
5	H	0.133
6	H	0.136

	x	y	z	Total
	-0.951	0.629	0.000	1.140
CHELPG
AIM
ESP

	x	y	z
x	5.497	-0.839	0.000
y	-0.839	7.466	0.000
z	0.000	0.000	3.336

<r²>	96.149
(<r²>)^1/2	9.806

All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂ClF (1-chloro-1-fluoroethylene)