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	hartrees
Energy at 0K	-2710.949566
Energy at 298.15K	-2710.954949
HF Energy	-2710.949566
Nuclear repulsion energy	161.876927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3027	13.49
2	A'	1522	1451	0.33
3	A'	1355	1292	46.01
4	A'	1067	1018	148.92
5	A'	604	576	72.43
6	A'	291	278	1.07
7	A"	3275	3124	7.68
8	A"	1234	1177	2.19
9	A"	940	896	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.534	-1.136	0.000
F2	-0.601	-1.952	0.000
Br3	0.000	0.771	0.000
H4	1.103	-1.300	0.908
H5	1.103	-1.300	-0.908

	C1	F2	Br3	H4	H5
C1		1.3974	1.9806	1.0839	1.0839
F2	1.3974		2.7888	2.0375	2.0375
Br3	1.9806	2.7888		2.5163	2.5163
H4	1.0839	2.0375	2.5163		1.8150
H5	1.0839	2.0375	2.5163	1.8150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.095	F2	C1	H4	109.758
F2	C1	H5	109.758	Br3	C1	H4	106.704
Br3	C1	H5	106.704	H4	C1	H5	113.709

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

using model chemistry: B1B95/6-31G

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	-0.196
2	F	-0.306
3	Br	0.042
4	H	0.230
5	H	0.230

	x	y	z	Total
	2.171	-0.574	0.000	2.246
CHELPG
AIM
ESP

	x	y	z
x	2.372	-0.585	0.000
y	-0.585	5.304	0.000
z	0.000	0.000	2.079

<r²>	93.713
(<r²>)^1/2	9.681

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

using model chemistry: B1B95/6-31G

States and conformations

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