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	hartrees
Energy at 0K	-2811.960215
Energy at 298.15K
HF Energy	-2811.740825
Nuclear repulsion energy	257.175271

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'	3179	3179	18.20	83.29	0.25	0.40
2	A'	1318	1318	110.52	3.32	0.55	0.71
3	A'	1119	1119	290.77	1.75	0.58	0.74
4	A'	714	714	129.55	12.30	0.29	0.45
5	A'	583	583	7.13	2.26	0.38	0.55
6	A'	319	319	0.57	5.69	0.35	0.52
7	A"	1400	1400	21.26	5.26	0.75	0.86
8	A"	1153	1153	226.60	2.05	0.75	0.86
9	A"	316	316	0.46	2.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.919	0.000
H2	-1.509	-0.986	0.000
Br3	0.077	0.967	0.000
F4	0.077	-1.519	1.088
F5	0.077	-1.519	-1.088

	C1	H2	Br3	F4	F5
C1		1.0860	1.9518	1.3401	1.3401
H2	1.0860		2.5152	1.9956	1.9956
Br3	1.9518	2.5152		2.7139	2.7139
F4	1.3401	1.9956	2.7139		2.1769
F5	1.3401	1.9956	2.7139	2.1769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.392	H2	C1	F4	110.249
H2	C1	F5	110.249	Br3	C1	F4	109.658
Br3	C1	F5	109.658	F4	C1	F5	108.627

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

using model chemistry: B2PLYP/6-311G**

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	0.303
2	H	0.137
3	Br	-0.053
4	F	-0.194
5	F	-0.194

	x	y	z	Total
	-1.476	-0.053	0.000	1.477
CHELPG
AIM
ESP

	x	y	z
x	3.094	0.540	-0.000
y	0.540	5.631	0.001
z	-0.000	0.001	3.146

<r²>	126.630
(<r²>)^1/2	11.253

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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