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	hartrees
Energy at 0K	-894.551559
Energy at 298.15K
HF Energy	-894.551559
Nuclear repulsion energy	245.363197

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	3172	3172	0.61	78.35	0.23	0.37
2	A	1329	1329	10.76	3.90	0.62	0.76
3	A	1191	1191	78.36	5.29	0.23	0.37
4	A	1121	1121	202.77	3.16	0.43	0.61
5	A	777	777	193.20	4.81	0.71	0.83
6	A	595	595	44.66	18.00	0.14	0.25
7	A	418	418	0.43	3.93	0.24	0.38
8	A	271	271	0.01	4.54	0.34	0.50
9	A	189	189	0.00	5.20	0.41	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	0.474	0.414
H2	1.059	0.609	1.485
F3	1.267	1.627	-0.210
Cl4	2.149	-0.753	-0.070
I5	-1.037	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0820	1.3393	1.7550	2.1519
H2	1.0820		1.9882	2.3376	2.6739
F3	1.3393	1.9882		2.5425	2.8858
Cl4	1.7550	2.3376	2.5425		3.2521
I5	2.1519	2.6739	2.8858	3.2521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.946	H2	C1	Cl4	108.639
H2	C1	I5	106.834	F3	C1	Cl4	109.780
F3	C1	I5	109.287	Cl4	C1	I5	112.299

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B1B95/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	0.073
2	H	0.136
3	F	-0.142
4	Cl	-0.075
5	I	0.008

	x	y	z	Total
	-0.151	-0.060	1.121	1.133
CHELPG
AIM
ESP

	x	y	z
x	10.934	-0.324	0.122
y	-0.324	7.074	0.258
z	0.122	0.258	6.163

<r²>	197.144
(<r²>)^1/2	14.041