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	hartrees
Energy at 0K	-2710.962911
Energy at 298.15K	-2710.968354
HF Energy	-2710.962911
Nuclear repulsion energy	164.973070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2981	19.51
2	A'	1537	1458	0.53
3	A'	1366	1295	68.92
4	A'	1152	1093	176.73
5	A'	646	612	69.22
6	A'	312	296	0.45
7	A"	3228	3061	10.41
8	A"	1273	1207	2.61
9	A"	956	906	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-1.121	0.000
F2	-0.583	-1.914	0.000
Br3	0.000	0.758	0.000
H4	1.092	-1.283	0.905
H5	1.092	-1.283	-0.905

	C1	F2	Br3	H4	H5
C1		1.3504	1.9469	1.0884	1.0884
F2	1.3504		2.7346	2.0060	2.0060
Br3	1.9469	2.7346		2.4857	2.4857
H4	1.0884	2.0060	2.4857		1.8103
H5	1.0884	2.0060	2.4857	1.8103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.767	F2	C1	H4	110.215
F2	C1	H5	110.215	Br3	C1	H4	106.502
Br3	C1	H5	106.502	H4	C1	H5	112.526

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

using model chemistry: mPW1PW91/6-31G*

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	-0.262
3	Br	-0.131
4	H	0.209
5	H	0.209

	x	y	z	Total
	1.619	-0.819	0.000	1.814
CHELPG
AIM
ESP

	x	y	z
x	3.460	-0.423	0.000
y	-0.423	5.459	0.000
z	0.000	0.000	3.310

<r²>	90.579
(<r²>)^1/2	9.517

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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