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	hartrees
Energy at 0K	-3172.182257
Energy at 298.15K	-3172.186820
HF Energy	-3172.182257
Nuclear repulsion energy	318.004907

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	3080	3080	0.37	83.10	0.21	0.34
2	A	1241	1241	7.09	3.82	0.51	0.68
3	A	1151	1151	54.75	1.85	0.33	0.50
4	A	1022	1022	187.77	1.56	0.75	0.86
5	A	729	729	201.12	3.03	0.39	0.56
6	A	626	626	71.14	13.88	0.07	0.13
7	A	407	407	0.53	5.55	0.14	0.24
8	A	296	296	0.41	2.91	0.39	0.56
9	A	213	213	0.06	3.87	0.37	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.578	0.463	0.419
Br2	-1.217	-0.187	-0.029
Cl3	1.846	-0.692	-0.069
F4	0.789	1.659	-0.205
H5	0.622	0.600	1.511

	C1	Br2	Cl3	F4	H5
C1		1.9607	1.7832	1.3659	1.1015
Br2	1.9607		3.1048	2.7320	2.5241
Cl3	1.7832	3.1048		2.5819	2.3800
F4	1.3659	2.7320	2.5819		2.0233
H5	1.1015	2.5241	2.3800	2.0233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	111.966	Br2	C1	F4	109.117
Br2	C1	H5	107.701	Cl3	C1	F4	109.431
Cl3	C1	H5	108.881	F4	C1	H5	109.710

All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	0.144
2	Br	0.321
3	Cl	0.235
4	F	-0.432
5	H	-0.267

	x	y	z	Total
	0.037	-0.027	1.171	1.172
CHELPG
AIM
ESP

	x	y	z
x	10.287	-0.246	0.034
y	-0.246	7.482	0.156
z	0.034	0.156	6.606

<r²>	183.575
(<r²>)^1/2	13.549