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	hartrees
Energy at 0K	-3173.383078
Energy at 298.15K	-3173.387757
HF Energy	-3173.383078
Nuclear repulsion energy	323.200433

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	3176	3044	0.28	74.74	0.20	0.33
2	A	1328	1273	10.66	3.65	0.48	0.65
3	A	1222	1171	60.33	2.24	0.33	0.50
4	A	1118	1071	189.08	2.07	0.64	0.78
5	A	784	752	198.05	3.39	0.61	0.76
6	A	665	637	54.92	14.66	0.08	0.15
7	A	428	410	0.71	4.64	0.14	0.25
8	A	314	301	0.03	2.66	0.39	0.56
9	A	221	212	0.02	3.08	0.38	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.570	0.459	0.410
Br2	-1.197	-0.184	-0.028
Cl3	1.817	-0.682	-0.067
F4	0.777	1.632	-0.202
H5	0.611	0.591	1.483

	C1	Br2	Cl3	F4	H5
C1		1.9309	1.7562	1.3389	1.0819
Br2	1.9309		3.0551	2.6886	2.4807
Cl3	1.7562	3.0551		2.5405	2.3399
F4	1.3389	2.6886	2.5405		1.9871
H5	1.0819	2.4807	2.3399	1.9871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	111.822	Br2	C1	F4	109.284
Br2	C1	H5	107.479	Cl3	C1	F4	109.598
Cl3	C1	H5	108.734	F4	C1	H5	109.888

All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: B1B95/aug-cc-pVTZ

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	0.053
2	Br	0.024
3	Cl	-0.095
4	F	-0.296
5	H	0.313

	x	y	z	Total
	0.013	-0.063	1.200	1.202
CHELPG
AIM
ESP

	x	y	z
x	9.560	-0.231	0.040
y	-0.231	6.945	0.153
z	0.040	0.153	6.193

<r²>	178.316
(<r²>)^1/2	13.354