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	hartrees
Energy at 0K	-2711.143714
Energy at 298.15K	-2711.149189
HF Energy	-2711.143714
Nuclear repulsion energy	166.904068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2962	18.02
2	A'	1511	1443	0.58
3	A'	1351	1290	44.74
4	A'	1147	1095	158.89
5	A'	671	641	59.14
6	A'	323	308	0.40
7	A"	3181	3037	7.82
8	A"	1264	1206	2.43
9	A"	960	916	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.509	-1.101	0.000
F2	-0.583	-1.886	0.000
Br3	0.000	0.747	0.000
H4	1.095	-1.277	0.902
H5	1.095	-1.277	-0.902

	C1	F2	Br3	H4	H5
C1		1.3442	1.9170	1.0900	1.0900
F2	1.3442		2.6969	2.0001	2.0001
Br3	1.9170	2.6969		2.4714	2.4714
H4	1.0900	2.0001	2.4714		1.8034
H5	1.0900	2.0001	2.4714	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.342	F2	C1	H4	110.068
F2	C1	H5	110.068	Br3	C1	H4	107.329
Br3	C1	H5	107.329	H4	C1	H5	111.633

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.204
2	F	-0.112
3	Br	-0.039
4	H	0.178
5	H	0.178

	x	y	z	Total
	1.472	-0.779	0.000	1.665
CHELPG
AIM
ESP

	x	y	z
x	4.241	-0.358	0.000
y	-0.358	5.935	0.000
z	0.000	0.000	4.087

<r²>	88.721
(<r²>)^1/2	9.419

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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