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	hartrees
Energy at 0K	-163.683734
Energy at 298.15K
HF Energy	-163.683734
Nuclear repulsion energy	83.336888

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'	3454	3108	3.72	112.87	0.20	0.34
2	A'	1423	1281	30.61	8.31	0.74	0.85
3	A'	1114	1003	225.57	7.93	0.74	0.85
4	A'	624	562	28.71	28.37	0.17	0.28
5	A'	355	320	1.27	11.19	0.26	0.41
6	A'	179	161	0.07	9.70	0.56	0.72
7	A"	1330	1196	124.21	4.67	0.75	0.86
8	A"	730	657	191.55	22.91	0.75	0.86
9	A"	301	271	1.20	5.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.789	0.000
H2	-0.983	1.402	0.000
F3	1.014	1.609	0.000
Br4	-0.107	-0.295	1.654
Br5	-0.107	-0.295	-1.654

	C1	H2	F3	Br4	Br5
C1		1.0683	1.3885	1.9775	1.9775
H2	1.0683		2.0072	2.5257	2.5257
F3	1.3885	2.0072		2.7595	2.7595
Br4	1.9775	2.5257	2.7595		3.3082
Br5	1.9775	2.5257	2.7595	3.3082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	108.868	H2	C1	Br4	108.308
H2	C1	Br5	108.308	F3	C1	Br4	108.869
F3	C1	Br5	108.869	Br4	C1	Br5	113.530

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: HF/LANL2DZ

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	-0.165
2	H	0.313
3	F	-0.295
4	Br	0.073
5	Br	0.073

	x	y	z	Total
	-1.946	0.248	0.000	1.962
CHELPG
AIM
ESP

	x	y	z
x	2.000	0.207	0.000
y	0.207	3.844	0.000
z	0.000	0.000	8.599

<r²>	105.557
(<r²>)^1/2	10.274

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)