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	hartrees
Energy at 0K	-3157.295863
Energy at 298.15K	-3157.300488
HF Energy	-3157.295863
Nuclear repulsion energy	320.354930

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	3185	3059	4.75	78.37	0.27	0.43
2	A	1342	1289	12.51	7.95	0.75	0.86
3	A	1269	1218	59.51	6.32	0.73	0.85
4	A	1120	1076	124.70	1.59	0.65	0.79
5	A	731	703	230.96	5.00	0.64	0.78
6	A	672	646	38.32	10.58	0.12	0.21
7	A	402	386	1.80	5.34	0.30	0.46
8	A	300	288	0.19	3.09	0.63	0.78
9	A	228	219	0.17	5.05	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.561	0.468	0.422
Br2	-1.199	-0.186	-0.030
Cl3	1.815	-0.702	-0.069
F4	0.791	1.674	-0.203
H5	0.606	0.573	1.503

	C1	Br2	Cl3	F4	H5
C1		1.9312	1.7840	1.3774	1.0872
Br2	1.9312		3.0579	2.7295	2.4865
Cl3	1.7840	3.0579		2.5907	2.3572
F4	1.3774	2.7295	2.5907		2.0393
H5	1.0872	2.4865	2.3572	2.0393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	110.725	Br2	C1	F4	110.049
Br2	C1	H5	107.625	Cl3	C1	F4	109.390
Cl3	C1	H5	107.892	F4	C1	H5	111.131

All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: PBE1PBE/3-21G

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	-0.084
2	Br	0.007
3	Cl	0.028
4	F	-0.255
5	H	0.303

	x	y	z	Total
	-0.366	-0.084	1.405	1.454
CHELPG
AIM
ESP

	x	y	z
x	7.041	-0.306	0.050
y	-0.306	4.489	0.285
z	0.050	0.285	3.548

<r²>	180.240
(<r²>)^1/2	13.425