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	hartrees
Energy at 0K	-2710.773117
Energy at 298.15K	-2710.778545
HF Energy	-2710.773117
Nuclear repulsion energy	164.438089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2987	20.02
2	A'	1527	1461	0.47
3	A'	1355	1296	67.24
4	A'	1136	1087	176.51
5	A'	635	608	69.59
6	A'	308	295	0.47
7	A"	3207	3068	11.26
8	A"	1263	1209	2.50
9	A"	948	907	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-1.125	0.000
F2	-0.584	-1.922	0.000
Br3	0.000	0.760	0.000
H4	1.094	-1.286	0.907
H5	1.094	-1.286	-0.907

	C1	F2	Br3	H4	H5
C1		1.3542	1.9535	1.0901	1.0901
F2	1.3542		2.7449	2.0103	2.0103
Br3	1.9535	2.7449		2.4917	2.4917
H4	1.0901	2.0103	2.4917		1.8140
H5	1.0901	2.0103	2.4917	1.8140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.864	F2	C1	H4	110.198
F2	C1	H5	110.198	Br3	C1	H4	106.423
Br3	C1	H5	106.423	H4	C1	H5	112.618

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

using model chemistry: B3PW91/6-31G*

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	-0.024
2	F	-0.257
3	Br	-0.131
4	H	0.206
5	H	0.206

	x	y	z	Total
	1.608	-0.829	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	3.478	-0.422	0.000
y	-0.422	5.515	0.000
z	0.000	0.000	3.326

<r²>	91.079
(<r²>)^1/2	9.544

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

using model chemistry: B3PW91/6-31G*

States and conformations

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