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	hartrees
Energy at 0K	-2812.679161
Energy at 298.15K	-2812.684117
HF Energy	-2812.679161
Nuclear repulsion energy	258.001868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3038	6.18
2	A'	1281	1227	68.42
3	A'	1110	1064	269.15
4	A'	717	687	120.01
5	A'	574	550	5.14
6	A'	322	309	0.11
7	A"	1344	1288	8.18
8	A"	1137	1090	215.46
9	A"	313	300	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.909	0.000
H2	-1.520	-0.980	0.000
Br3	0.077	0.961	0.000
F4	0.077	-1.512	1.088
F5	0.077	-1.512	-1.088

	C1	H2	Br3	F4	F5
C1		1.0944	1.9369	1.3430	1.3430
H2	1.0944		2.5140	2.0042	2.0042
Br3	1.9369	2.5140		2.7024	2.7024
F4	1.3430	2.0042	2.7024		2.1769
F5	1.3430	2.0042	2.7024	2.1769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.867	H2	C1	F4	110.209
H2	C1	F5	110.209	Br3	C1	F4	109.632
Br3	C1	F5	109.632	F4	C1	F5	108.280

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

using model chemistry: mPW1PW91/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	0.660
2	H	-0.195
3	Br	0.228
4	F	-0.347
5	F	-0.347

	x	y	z	Total
	-1.414	0.025	0.000	1.414
CHELPG
AIM
ESP

	x	y	z
x	4.789	0.358	0.000
y	0.358	6.802	0.000
z	0.000	0.000	4.947

<r²>	125.854
(<r²>)^1/2	11.218

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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