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	hartrees
Energy at 0K	-2812.601975
Energy at 298.15K	-2812.606932
HF Energy	-2812.601975
Nuclear repulsion energy	257.842018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3010	11.86
2	A'	1292	1243	76.08
3	A'	1123	1080	279.25
4	A'	706	679	125.41
5	A'	586	563	6.44
6	A'	318	305	0.66
7	A"	1369	1317	13.22
8	A"	1154	1110	216.58
9	A"	312	300	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.919	0.000
H2	-1.509	-0.978	0.000
Br3	0.076	0.965	0.000
F4	0.076	-1.516	1.084
F5	0.076	-1.516	-1.084

	C1	H2	Br3	F4	F5
C1		1.0884	1.9485	1.3346	1.3346
H2	1.0884		2.5078	1.9949	1.9949
Br3	1.9485	2.5078		2.7074	2.7074
F4	1.3346	1.9949	2.7074		2.1682
F5	1.3346	1.9949	2.7074	2.1682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.960	H2	C1	F4	110.423
H2	C1	F5	110.423	Br3	C1	F4	109.691
Br3	C1	F5	109.691	F4	C1	F5	108.645

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

using model chemistry: B3PW91/cc-pVTZ

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	0.334
2	H	0.061
3	Br	-0.106
4	F	-0.144
5	F	-0.144

	x	y	z	Total
	-1.370	-0.160	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	3.895	0.462	0.000
y	0.462	6.228	0.000
z	0.000	0.000	3.974

<r²>	125.919
(<r²>)^1/2	11.221

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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