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	hartrees
Energy at 0K	-894.565251
Energy at 298.15K
HF Energy	-894.565251
Nuclear repulsion energy	244.128296

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	3149	3149	0.57	77.52	0.23	0.37
2	A	1321	1321	10.16	3.84	0.62	0.76
3	A	1185	1185	78.48	5.20	0.23	0.37
4	A	1104	1104	202.54	2.75	0.45	0.62
5	A	762	762	195.93	4.45	0.72	0.84
6	A	588	588	48.81	17.22	0.14	0.25
7	A	417	417	0.39	4.13	0.23	0.37
8	A	270	270	0.05	4.74	0.33	0.50
9	A	189	189	0.01	5.57	0.40	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.999	0.477	0.413
H2	1.063	0.610	1.489
F3	1.275	1.634	-0.210
Cl4	2.161	-0.757	-0.070
I5	-1.043	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0853	1.3424	1.7628	2.1655
H2	1.0853		1.9948	2.3462	2.6842
F3	1.3424	1.9948		2.5534	2.9015
Cl4	1.7628	2.3462	2.5534		3.2714
I5	2.1655	2.6842	2.9015	3.2714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.052	H2	C1	Cl4	108.584
H2	C1	I5	106.530	F3	C1	Cl4	109.891
F3	C1	I5	109.353	Cl4	C1	I5	112.366

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B3PW91/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	0.105
2	H	0.114
3	F	-0.143
4	Cl	-0.081
5	I	0.005

	x	y	z	Total
	-0.087	-0.017	1.120	1.123
CHELPG
AIM
ESP

	x	y	z
x	11.096	-0.333	0.118
y	-0.333	7.164	0.257
z	0.118	0.257	6.219

<r²>	199.039
(<r²>)^1/2	14.108