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	hartrees
Energy at 0K	-896.551122
Energy at 298.15K
HF Energy	-896.551122
Nuclear repulsion energy	245.055013

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	3164	3022	0.51	78.81	0.23	0.38
2	A	1338	1278	11.09	3.87	0.61	0.76
3	A	1209	1155	81.62	6.27	0.26	0.41
4	A	1107	1057	202.09	3.88	0.52	0.69
5	A	780	745	182.35	6.43	0.72	0.83
6	A	605	578	37.24	17.20	0.16	0.27
7	A	420	402	0.36	3.73	0.24	0.39
8	A	278	265	0.08	4.35	0.37	0.54
9	A	195	186	0.03	4.85	0.43	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.985	0.476	0.413
H2	1.060	0.613	1.487
F3	1.265	1.633	-0.209
Cl4	2.152	-0.754	-0.070
I5	-1.037	-0.101	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0849	1.3436	1.7628	2.1457
H2	1.0849		1.9897	2.3420	2.6771
F3	1.3436	1.9897		2.5502	2.8881
Cl4	1.7628	2.3420	2.5502		3.2548
I5	2.1457	2.6771	2.8881	3.2548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.574	H2	C1	Cl4	108.294
H2	C1	I5	107.318	F3	C1	Cl4	109.624
F3	C1	I5	109.573	Cl4	C1	I5	112.396

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: wB97X-D/Def2TZVPP

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	0.059
2	H	0.148
3	F	-0.156
4	Cl	-0.062
5	I	0.011

	x	y	z	Total
	-0.274	-0.094	1.130	1.167
CHELPG
AIM
ESP

	x	y	z
x	11.063	-0.235	0.161
y	-0.235	7.153	0.234
z	0.161	0.234	6.278

<r²>	197.467
(<r²>)^1/2	14.052