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	hartrees
Energy at 0K	-2713.287611
Energy at 298.15K	-2713.292941
HF Energy	-2713.287611
Nuclear repulsion energy	161.338947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	3014	12.99
2	A'	1403	1400	0.44
3	A'	1254	1251	32.83
4	A'	980	978	191.86
5	A'	581	580	77.61
6	A'	285	285	0.36
7	A"	3115	3109	2.56
8	A"	1177	1175	2.00
9	A"	891	889	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.530	-1.142	0.000
F2	-0.598	-1.958	0.000
Br3	0.000	0.775	0.000
H4	1.100	-1.318	0.925
H5	1.100	-1.318	-0.925

	C1	F2	Br3	H4	H5
C1		1.3914	1.9889	1.1003	1.1003
F2	1.3914		2.7969	2.0363	2.0363
Br3	1.9889	2.7969		2.5382	2.5382
H4	1.1003	2.0363	2.5382		1.8495
H5	1.1003	2.0363	2.5382	1.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.421	F2	C1	H4	109.053
F2	C1	H5	109.053	Br3	C1	H4	106.949
Br3	C1	H5	106.949	H4	C1	H5	114.365

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.761
2	F	-0.332
3	Br	0.158
4	H	-0.294
5	H	-0.294

	x	y	z	Total
	1.681	-0.628	0.000	1.794
CHELPG
AIM
ESP

	x	y	z
x	5.149	-0.295	0.000
y	-0.295	7.392	0.000
z	0.000	0.000	4.845

<r²>	94.639
(<r²>)^1/2	9.728

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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