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	hartrees
Energy at 0K	-7445.203275
Energy at 298.15K
HF Energy	-7445.203275
Nuclear repulsion energy	403.116705

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	3322	2920	1.76	43.60	0.38	0.55
2	A	1398	1229	56.12	4.99	0.75	0.86
3	A	1270	1116	70.53	7.16	0.75	0.86
4	A	1263	1110	82.88	3.63	0.74	0.85
5	A	798	702	162.12	8.79	0.51	0.68
6	A	632	556	38.13	11.66	0.22	0.36
7	A	413	363	5.24	4.66	0.31	0.47
8	A	295	260	0.95	4.02	0.59	0.75
9	A	194	170	1.27	5.63	0.56	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	0.526	0.409
H2	1.079	0.614	1.518
F3	1.304	1.700	-0.211
Cl4	2.222	-0.788	-0.067
I5	-1.065	-0.107	-0.018

	C1	H2	F3	Cl4	I5
C1		1.1178	1.3675	1.8730	2.1787
H2	1.1178		2.0539	2.4055	2.7345
F3	1.3675	2.0539		2.6556	2.9865
Cl4	1.8730	2.4055	2.6556		3.3577
I5	2.1787	2.7345	2.9865	3.3577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.067	H2	C1	Cl4	104.224
H2	C1	I5	107.705	F3	C1	Cl4	109.078
F3	C1	I5	112.731	Cl4	C1	I5	111.711

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: mPW1PW91/STO-3G

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	0.009
2	H	0.129
3	F	-0.032
4	Cl	-0.159
5	I	0.054

	x	y	z	Total
	-0.449	1.465	1.160	1.921
CHELPG
AIM
ESP

	x	y	z
x	5.691	-0.032	0.209
y	-0.032	2.394	0.259
z	0.209	0.259	1.211

<r²>	239.746
(<r²>)^1/2	15.484