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	hartrees
Energy at 0K	-5285.984656
Energy at 298.15K
HF Energy	-5285.984656
Nuclear repulsion energy	475.605672

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'	3083	3049	0.51	83.99	0.25	0.40
2	A'	1269	1255	14.27	5.13	0.74	0.85
3	A'	1044	1033	213.40	1.01	0.51	0.67
4	A'	596	589	27.71	9.14	0.13	0.24
5	A'	345	341	0.63	5.50	0.23	0.38
6	A'	160	158	0.01	5.69	0.50	0.67
7	A"	1134	1121	85.08	1.77	0.75	0.86
8	A"	649	642	237.68	4.53	0.75	0.86
9	A"	283	280	0.99	3.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.796	0.000
H2	-1.025	1.383	0.000
F3	0.975	1.617	0.000
Br4	-0.102	-0.296	1.628
Br5	-0.102	-0.296	-1.628

	C1	H2	F3	Br4	Br5
C1		1.0937	1.3548	1.9598	1.9598
H2	1.0937		2.0137	2.5138	2.5138
F3	1.3548	2.0137		2.7331	2.7331
Br4	1.9598	2.5138	2.7331		3.2555
Br5	1.9598	2.5138	2.7331	3.2555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.206	H2	C1	Br4	107.399
H2	C1	Br5	107.399	F3	C1	Br4	109.735
F3	C1	Br5	109.735	Br4	C1	Br5	112.308

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBEPBE/TZVP

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	0.008
2	H	0.182
3	F	-0.105
4	Br	-0.043
5	Br	-0.043

	x	y	z	Total
	-1.118	0.429	0.000	1.197
CHELPG
AIM
ESP

	x	y	z
x	4.882	0.238	0.000
y	0.238	6.261	0.000
z	0.000	0.000	10.288

<r²>	260.847
(<r²>)^1/2	16.151

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)