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	hartrees
Energy at 0K	-2809.732688
Energy at 298.15K	-2809.737792
HF Energy	-2809.732688
Nuclear repulsion energy	260.258770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3347	7.96
2	A'	1409	1409	109.59
3	A'	1207	1207	308.48
4	A'	774	774	132.02
5	A'	621	621	6.77
6	A'	350	350	0.09
7	A"	1481	1481	16.24
8	A"	1254	1254	223.20
9	A"	341	341	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.906	0.000
H2	-1.503	-0.979	0.000
Br3	0.076	0.956	0.000
F4	0.076	-1.502	1.073
F5	0.076	-1.502	-1.073

	C1	H2	Br3	F4	F5
C1		1.0816	1.9276	1.3252	1.3252
H2	1.0816		2.4979	1.9796	1.9796
Br3	1.9276	2.4979		2.6813	2.6813
F4	1.3252	1.9796	2.6813		2.1450
F5	1.3252	1.9796	2.6813	2.1450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.950	H2	C1	F4	110.264
H2	C1	F5	110.264	Br3	C1	F4	109.646
Br3	C1	F5	109.646	F4	C1	F5	108.060

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

using model chemistry: ROHF/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	0.860
2	H	-0.150
3	Br	0.272
4	F	-0.491
5	F	-0.491

	x	y	z	Total
	-1.572	0.030	0.000	1.572
CHELPG
AIM
ESP

<r²>	124.353
(<r²>)^1/2	11.151

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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