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	hartrees
Energy at 0K	-5261.053350
Energy at 298.15K
HF Energy	-5261.053350
Nuclear repulsion energy	482.131740

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'	3184	3056	4.19	78.37	0.27	0.43
2	A'	1331	1278	14.52	7.21	0.75	0.86
3	A'	1116	1071	119.78	1.64	0.73	0.84
4	A'	637	611	22.03	10.52	0.10	0.18
5	A'	348	334	0.54	4.63	0.24	0.39
6	A'	172	165	0.03	3.89	0.50	0.67
7	A"	1228	1179	70.43	4.94	0.75	0.86
8	A"	712	684	191.38	4.52	0.75	0.86
9	A"	281	270	0.23	2.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.805	0.000
H2	-1.027	1.379	0.000
F3	0.996	1.635	0.000
Br4	-0.104	-0.299	1.587
Br5	-0.104	-0.299	-1.587

	C1	H2	F3	Br4	Br5
C1		1.0870	1.3787	1.9327	1.9327
H2	1.0870		2.0396	2.4870	2.4870
F3	1.3787	2.0396		2.7329	2.7329
Br4	1.9327	2.4870	2.7329		3.1734
Br5	1.9327	2.4870	2.7329	3.1734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.063	H2	C1	Br4	107.565
H2	C1	Br5	107.565	F3	C1	Br4	110.112
F3	C1	Br5	110.112	Br4	C1	Br5	110.363

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: HSEh1PBE/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	-0.028
2	H	0.295
3	F	-0.256
4	Br	-0.005
5	Br	-0.005

	x	y	z	Total
	-1.268	0.290	0.000	1.301
CHELPG
AIM
ESP

	x	y	z
x	4.077	0.193	0.000
y	0.193	5.165	0.000
z	0.000	0.000	8.259

<r²>	252.030
(<r²>)^1/2	15.875

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)