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	hartrees
Energy at 0K	-2806.986501
Energy at 298.15K	-2806.991496
HF Energy	-2806.986501
Nuclear repulsion energy	255.460384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3075	9.12
2	A'	1414	1266	130.48
3	A'	1167	1045	274.76
4	A'	731	654	133.79
5	A'	567	507	17.29
6	A'	328	293	0.55
7	A"	1488	1332	28.46
8	A"	1246	1115	198.51
9	A"	327	293	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.439	-0.913	0.000
H2	-1.504	-0.993	0.000
Br3	0.078	0.969	0.000
F4	0.078	-1.525	1.106
F5	0.078	-1.525	-1.106

	C1	H2	Br3	F4	F5
C1		1.0675	1.9516	1.3657	1.3657
H2	1.0675		2.5203	2.0020	2.0020
Br3	1.9516	2.5203		2.7280	2.7280
F4	1.3657	2.0020	2.7280		2.2116
F5	1.3657	2.0020	2.7280	2.2116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.685	H2	C1	F4	110.129
H2	C1	F5	110.129	Br3	C1	F4	109.368
Br3	C1	F5	109.368	F4	C1	F5	108.134

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: ROHF/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	0.389
2	H	0.244
3	Br	0.125
4	F	-0.379
5	F	-0.379

	x	y	z	Total
	-2.132	0.564	0.000	2.205
CHELPG
AIM
ESP

<r²>	128.395
(<r²>)^1/2	11.331

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: ROHF/6-31G

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)