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	hartrees
Energy at 0K	-2713.264630
Energy at 298.15K	-2713.270040
HF Energy	-2713.264630
Nuclear repulsion energy	163.733447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2985	16.90
2	A'	1503	1448	0.30
3	A'	1335	1286	61.03
4	A'	1068	1029	215.09
5	A'	618	596	80.42
6	A'	303	292	0.56
7	A"	3185	3070	6.08
8	A"	1247	1201	2.68
9	A"	932	898	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.516	-1.128	0.000
F2	-0.586	-1.932	0.000
Br3	0.000	0.764	0.000
H4	1.087	-1.293	0.910
H5	1.087	-1.293	-0.910

	C1	F2	Br3	H4	H5
C1		1.3645	1.9611	1.0866	1.0866
F2	1.3645		2.7588	2.0090	2.0090
Br3	1.9611	2.7588		2.4981	2.4981
H4	1.0866	2.0090	2.4981		1.8194
H5	1.0866	2.0090	2.4981	1.8194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.833	F2	C1	H4	109.574
F2	C1	H5	109.574	Br3	C1	H4	106.550
Br3	C1	H5	106.550	H4	C1	H5	113.691

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)

using model chemistry: TPSSh/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	0.050
2	F	-0.189
3	Br	-0.138
4	H	0.138
5	H	0.138

	x	y	z	Total
	1.806	-0.686	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	3.584	-0.483	0.000
y	-0.483	6.114	0.000
z	0.000	0.000	3.325

<r²>	92.156
(<r²>)^1/2	9.600

All results from a given calculation for CH2BrF (Methane, bromofluoro-)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)