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	hartrees
Energy at 0K	-2812.607920
Energy at 298.15K
HF Energy	-2812.607920
Nuclear repulsion energy	257.787798

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'	3131	3131	7.07	86.83	0.21	0.35
2	A'	1288	1288	67.94	4.17	0.09	0.17
3	A'	1114	1114	273.70	0.94	0.73	0.84
4	A'	707	707	123.09	14.20	0.11	0.20
5	A'	584	584	5.61	2.31	0.16	0.27
6	A'	318	318	0.42	5.55	0.22	0.36
7	A"	1360	1360	9.21	2.72	0.75	0.86
8	A"	1139	1139	215.21	1.54	0.75	0.86
9	A"	311	311	0.14	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.916	0.000
H2	-1.510	-0.978	0.000
Br3	0.076	0.965	0.000
F4	0.076	-1.516	1.085
F5	0.076	-1.516	-1.085

	C1	H2	Br3	F4	F5
C1		1.0883	1.9464	1.3367	1.3367
H2	1.0883		2.5086	1.9956	1.9956
Br3	1.9464	2.5086		2.7081	2.7081
F4	1.3367	1.9956	2.7081		2.1694
F5	1.3367	1.9956	2.7081	2.1694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.159	H2	C1	F4	110.341
H2	C1	F5	110.341	Br3	C1	F4	109.755
Br3	C1	F5	109.755	F4	C1	F5	108.485

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: B3PW91/daug-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	1.254
2	H	0.520
3	Br	-0.520
4	F	-0.627
5	F	-0.627

	x	y	z	Total
	-1.368	-0.050	0.000	1.368
CHELPG
AIM
ESP

	x	y	z
x	5.064	0.339	0.000
y	0.339	7.012	0.000
z	0.000	0.000	5.208

<r²>	126.116
(<r²>)^1/2	11.230

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)