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	hartrees
Energy at 0K	-2710.690757
Energy at 298.15K	-2710.696171
HF Energy	-2710.690757
Nuclear repulsion energy	162.159184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	9.75
2	A'	1525	1525	0.20
3	A'	1365	1365	49.64
4	A'	1102	1102	141.63
5	A'	620	620	74.68
6	A'	303	303	1.08
7	A"	3273	3273	4.78
8	A"	1242	1242	2.63
9	A"	948	948	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.538	-1.137	0.000
F2	-0.604	-1.941	0.000
Br3	0.000	0.769	0.000
H4	1.105	-1.305	0.909
H5	1.105	-1.305	-0.909

	C1	F2	Br3	H4	H5
C1		1.3965	1.9798	1.0845	1.0845
F2	1.3965		2.7762	2.0374	2.0374
Br3	1.9798	2.7762		2.5197	2.5197
H4	1.0845	2.0374	2.5197		1.8171
H5	1.0845	2.0374	2.5197	1.8171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	109.410	F2	C1	H4	109.771
F2	C1	H5	109.771	Br3	C1	H4	106.968
Br3	C1	H5	106.968	H4	C1	H5	113.813

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

using model chemistry: M06-2X/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	-0.175
2	F	-0.321
3	Br	0.038
4	H	0.229
5	H	0.229

	x	y	z	Total
	2.256	-0.645	0.000	2.346
CHELPG
AIM
ESP

	x	y	z
x	2.343	-0.621	0.000
y	-0.621	5.205	0.000
z	0.000	0.000	2.055

<r²>	93.469
(<r²>)^1/2	9.668

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

using model chemistry: M06-2X/6-31G

States and conformations

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