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	hartrees
Energy at 0K	-894.180827
Energy at 298.15K
HF Energy	-894.180827
Nuclear repulsion energy	242.036065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3067	3067	0.79	81.99	0.24	0.38
2	A	1267	1267	8.16	4.20	0.65	0.79
3	A	1132	1132	70.44	4.13	0.21	0.35
4	A	1051	1051	196.67	1.42	0.57	0.72
5	A	721	721	198.90	3.14	0.75	0.85
6	A	561	561	57.15	15.24	0.13	0.23
7	A	401	401	0.37	4.55	0.23	0.38
8	A	256	256	0.38	4.89	0.33	0.50
9	A	180	180	0.05	6.37	0.40	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.011	0.480	0.417
H2	1.072	0.611	1.501
F3	1.289	1.648	-0.211
Cl4	2.179	-0.764	-0.071
I5	-1.052	-0.101	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0934	1.3545	1.7747	2.1875
H2	1.0934		2.0134	2.3636	2.7059
F3	1.3545	2.0134		2.5745	2.9287
Cl4	1.7747	2.3636	2.5745		3.2990
I5	2.1875	2.7059	2.9287	3.2990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.225	H2	C1	Cl4	108.656
H2	C1	I5	106.286	F3	C1	Cl4	109.997
F3	C1	I5	109.290	Cl4	C1	I5	112.319

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

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	0.075
2	H	0.108
3	F	-0.118
4	Cl	-0.069
5	I	0.004

	x	y	z	Total
	-0.017	0.026	1.067	1.067
CHELPG
AIM
ESP

	x	y	z
x	11.574	-0.347	0.122
y	-0.347	7.403	0.268
z	0.122	0.268	6.367

<r²>	202.058
(<r²>)^1/2	14.215