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	hartrees
Energy at 0K	-5287.161462
Energy at 298.15K
HF Energy	-5287.161462
Nuclear repulsion energy	482.082881

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'	3182	3182	0.06	72.98	0.20	0.33
2	A'	1299	1299	9.56	4.49	0.39	0.56
3	A'	1094	1094	181.67	2.71	0.50	0.67
4	A'	629	629	22.86	14.18	0.06	0.10
5	A'	363	363	0.21	5.90	0.10	0.19
6	A'	172	172	0.00	2.90	0.34	0.51
7	A"	1185	1185	74.47	1.28	0.75	0.86
8	A"	715	715	197.32	3.90	0.75	0.86
9	A"	299	299	0.02	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.786	0.000
H2	-1.011	1.392	0.000
F3	0.983	1.586	0.000
Br4	-0.103	-0.291	1.604
Br5	-0.103	-0.291	-1.604

	C1	H2	F3	Br4	Br5
C1		1.0919	1.3489	1.9318	1.9318
H2	1.0919		2.0034	2.4960	2.4960
F3	1.3489	2.0034		2.6974	2.6974
Br4	1.9318	2.4960	2.6974		3.2071
Br5	1.9318	2.4960	2.6974	3.2071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.884	H2	C1	Br4	108.033
H2	C1	Br5	108.033	F3	C1	Br4	109.323
F3	C1	Br5	109.323	Br4	C1	Br5	112.214

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: mPW1PW91/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	0.254
2	H	-0.307
3	F	-0.524
4	Br	0.288
5	Br	0.288

	x	y	z	Total
	-1.072	0.428	0.000	1.154
CHELPG
AIM
ESP

	x	y	z
x	7.092	0.210	0.000
y	0.210	7.871	0.000
z	0.000	0.000	11.254

<r²>	254.263
(<r²>)^1/2	15.946

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)