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	hartrees
Energy at 0K	-2713.449014
Energy at 298.15K	-2713.454468
HF Energy	-2713.449014
Nuclear repulsion energy	165.077044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2985	23.35
2	A'	1520	1451	0.72
3	A'	1366	1304	65.83
4	A'	1124	1072	205.69
5	A'	649	619	73.17
6	A'	316	302	0.52
7	A"	3213	3066	11.31
8	A"	1278	1219	3.67
9	A"	957	914	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-1.119	0.000
F2	-0.582	-1.913	0.000
Br3	0.000	0.758	0.000
H4	1.087	-1.291	0.904
H5	1.087	-1.291	-0.904

	C1	F2	Br3	H4	H5
C1		1.3503	1.9448	1.0866	1.0866
F2	1.3503		2.7332	1.9979	1.9979
Br3	1.9448	2.7332		2.4893	2.4893
H4	1.0866	1.9979	2.4893		1.8090
H5	1.0866	1.9979	2.4893	1.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.798	F2	C1	H4	109.674
F2	C1	H5	109.674	Br3	C1	H4	106.973
Br3	C1	H5	106.973	H4	C1	H5	112.696

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

using model chemistry: mPW1PW91/6-311G*

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	-0.232
2	F	-0.215
3	Br	-0.058
4	H	0.253
5	H	0.253

	x	y	z	Total
	1.764	-0.716	0.000	1.903
CHELPG
AIM
ESP

	x	y	z
x	3.152	-0.517	0.000
y	-0.517	5.568	0.000
z	0.000	0.000	2.933

<r²>	90.795
(<r²>)^1/2	9.529

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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