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	hartrees
Energy at 0K	-637.430149
Energy at 298.15K	-637.432451
HF Energy	-637.430149
Nuclear repulsion energy	149.164550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3193	0.45
2	A'	3216	3082	5.01
3	A'	1742	1670	165.37
4	A'	1391	1333	1.42
5	A'	1196	1146	193.61
6	A'	953	914	40.24
7	A'	708	679	43.98
8	A'	432	414	1.36
9	A'	372	357	0.02
10	A"	874	837	59.42
11	A"	720	690	0.05
12	A"	534	512	2.27

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	-0.998	1.323
F3	1.282	0.824
Cl4	-0.161	-1.261
H5	-0.782	2.388
H6	-2.025	0.976

	C1	C2	F3	Cl4	H5	H6
C1		1.3242	1.3339	1.7223	2.0868	2.0912
C2	1.3242		2.3342	2.7169	1.0864	1.0839
F3	1.3339	2.3342		2.5351	2.5900	3.3100
Cl4	1.7223	2.7169	2.5351		3.7019	2.9116
H5	2.0868	1.0864	2.5900	3.7019		1.8813
H6	2.0912	1.0839	3.3100	2.9116	1.8813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.593	C1	C2	H6	120.215
C2	C1	F3	122.833	C2	C1	Cl4	125.701
F3	C1	Cl4	111.466	H5	C2	H6	120.193

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

using model chemistry: mPW1PW91/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	0.428
2	C	0.692
3	F	-0.458
4	Cl	-0.103
5	H	-0.295
6	H	-0.264

	x	y	z	Total
	-1.188	0.715	0.000	1.386
CHELPG
AIM
ESP

	x	y	z
x	6.013	-0.867	0.000
y	-0.867	7.737	0.000
z	0.000	0.000	4.369

<r²>	95.543
(<r²>)^1/2	9.775

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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