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	hartrees
Energy at 0K	-637.074115
Energy at 298.15K	-637.076301
HF Energy	-637.074115
Nuclear repulsion energy	147.711546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3219	0.36
2	A'	3126	3106	4.68
3	A'	1664	1654	158.99
4	A'	1337	1329	0.78
5	A'	1130	1123	187.39
6	A'	909	903	45.51
7	A'	674	670	45.38
8	A'	415	412	0.91
9	A'	360	357	0.02
10	A"	814	809	57.58
11	A"	685	680	0.05
12	A"	510	507	2.36

Atom	x (Å)	y (Å)
C1	0.000	0.457
C2	-1.003	1.341
F3	1.300	0.825
Cl4	-0.168	-1.272
H5	-0.778	2.413
H6	-2.040	0.997

	C1	C2	F3	Cl4	H5	H6
C1		1.3367	1.3510	1.7367	2.1051	2.1105
C2	1.3367		2.3593	2.7425	1.0952	1.0926
F3	1.3510	2.3593		2.5601	2.6148	3.3441
Cl4	1.7367	2.7425	2.5601		3.7346	2.9415
H5	2.1051	1.0952	2.6148	3.7346		1.8959
H6	2.1105	1.0926	3.3441	2.9415	1.8959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.581	C1	C2	H6	120.291
C2	C1	F3	122.759	C2	C1	Cl4	125.836
F3	C1	Cl4	111.405	H5	C2	H6	120.127

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.413
2	C	0.813
3	F	-0.407
4	Cl	-0.089
5	H	-0.378
6	H	-0.352

	x	y	z	Total
	-1.112	0.668	0.000	1.297
CHELPG
AIM
ESP

	x	y	z
x	6.332	-0.843	0.000
y	-0.843	8.177	0.000
z	0.000	0.000	4.534

<r²>	97.216
(<r²>)^1/2	9.860

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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