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	hartrees
Energy at 0K	-3170.372361
Energy at 298.15K	-3170.376930
HF Energy	-3170.372361
Nuclear repulsion energy	314.968568

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	3250	3077	2.00	89.01	0.25	0.40
2	A	1321	1251	14.80	8.63	0.75	0.86
3	A	1240	1174	67.17	7.75	0.74	0.85
4	A	1081	1024	170.05	1.80	0.56	0.72
5	A	722	684	224.72	7.57	0.46	0.63
6	A	634	600	61.94	11.92	0.20	0.34
7	A	395	374	2.39	6.96	0.34	0.51
8	A	300	284	0.25	4.59	0.64	0.78
9	A	219	207	0.28	8.19	0.58	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.563	0.480	0.432
Br2	-1.222	-0.196	-0.030
Cl3	1.871	-0.696	-0.069
F4	0.774	1.689	-0.209
H5	0.613	0.610	1.506

	C1	Br2	Cl3	F4	H5
C1		1.9636	1.8286	1.3847	1.0832
Br2	1.9636		3.1338	2.7510	2.5252
Cl3	1.8286	3.1338		2.6286	2.4017
F4	1.3847	2.7510	2.6286		2.0324
H5	1.0832	2.5252	2.4017	2.0324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	111.407	Br2	C1	F4	109.270
Br2	C1	H5	108.472	Cl3	C1	F4	108.995
Cl3	C1	H5	108.409	F4	C1	H5	110.283

All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: mPW1PW91/6-31G

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	-0.268
2	Br	0.144
3	Cl	0.099
4	F	-0.262
5	H	0.287

	x	y	z	Total
	-0.348	-0.095	1.711	1.749
CHELPG
AIM
ESP

	x	y	z
x	7.275	-0.217	0.133
y	-0.217	3.959	0.388
z	0.133	0.388	2.698

<r²>	186.675
(<r²>)^1/2	13.663