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	hartrees
Energy at 0K	-894.625335
Energy at 298.15K
HF Energy	-894.625335
Nuclear repulsion energy	244.851796

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	3167	3167	0.54	76.58	0.23	0.37
2	A	1331	1331	10.51	3.81	0.62	0.76
3	A	1195	1195	79.19	5.35	0.23	0.37
4	A	1118	1118	201.62	3.02	0.44	0.61
5	A	776	776	193.84	4.66	0.71	0.83
6	A	597	597	46.12	17.46	0.14	0.25
7	A	421	421	0.40	4.00	0.23	0.38
8	A	274	274	0.01	4.59	0.33	0.50
9	A	191	191	0.00	5.29	0.40	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.995	0.476	0.413
H2	1.060	0.609	1.487
F3	1.270	1.630	-0.209
Cl4	2.155	-0.754	-0.070
I5	-1.039	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0840	1.3399	1.7582	2.1575
H2	1.0840		1.9909	2.3413	2.6774
F3	1.3399	1.9909		2.5474	2.8918
Cl4	1.7582	2.3413	2.5474		3.2607
I5	2.1575	2.6774	2.8918	3.2607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.991	H2	C1	Cl4	108.595
H2	C1	I5	106.629	F3	C1	Cl4	109.887
F3	C1	I5	109.316	Cl4	C1	I5	112.360

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: mPW1PW91/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	0.112
2	H	0.108
3	F	-0.144
4	Cl	-0.082
5	I	0.006

	x	y	z	Total
	-0.097	-0.028	1.122	1.126
CHELPG
AIM
ESP

	x	y	z
x	10.971	-0.329	0.118
y	-0.329	7.113	0.254
z	0.118	0.254	6.195

<r²>	197.964
(<r²>)^1/2	14.070