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	hartrees
Energy at 0K	-894.442973
Energy at 298.15K
HF Energy	-894.442973
Nuclear repulsion energy	243.105851

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	3145	3145	0.58	80.76	0.23	0.38
2	A	1315	1315	10.21	3.89	0.63	0.77
3	A	1177	1177	84.58	4.83	0.22	0.36
4	A	1078	1078	204.62	2.41	0.50	0.67
5	A	740	740	205.40	4.26	0.74	0.85
6	A	577	577	52.04	17.46	0.14	0.25
7	A	407	407	0.44	4.46	0.23	0.38
8	A	262	262	0.10	4.94	0.33	0.50
9	A	183	183	0.01	5.94	0.40	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	0.479	0.417
H2	1.069	0.613	1.491
F3	1.281	1.640	-0.211
Cl4	2.171	-0.760	-0.071
I5	-1.047	-0.101	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0846	1.3497	1.7709	2.1740
H2	1.0846		1.9996	2.3535	2.6950
F3	1.3497	1.9996		2.5632	2.9137
Cl4	1.7709	2.3535	2.5632		3.2855
I5	2.1740	2.6950	2.9137	3.2855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.983	H2	C1	Cl4	108.619
H2	C1	I5	106.769	F3	C1	Cl4	109.709
F3	C1	I5	109.320	Cl4	C1	I5	112.385

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: TPSSh/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	0.127
2	H	0.109
3	F	-0.145
4	Cl	-0.091
5	I	0.000

	x	y	z	Total
	-0.087	0.009	1.126	1.130
CHELPG
AIM
ESP

	x	y	z
x	11.298	-0.336	0.119
y	-0.336	7.252	0.259
z	0.119	0.259	6.260

<r²>	200.505
(<r²>)^1/2	14.160