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	hartrees
Energy at 0K	-2808.621342
Energy at 298.15K	-2808.626250
HF Energy	-2808.621342
Nuclear repulsion energy	258.735008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3017	4.50
2	A'	1208	1194	44.20
3	A'	1097	1085	265.15
4	A'	700	692	119.19
5	A'	565	558	5.44
6	A'	315	311	0.25
7	A"	1268	1254	8.45
8	A"	1122	1109	212.18
9	A"	303	300	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	-0.906	0.000
H2	-1.534	-0.975	0.000
Br3	0.077	0.958	0.000
F4	0.077	-1.506	1.085
F5	0.077	-1.506	-1.085

	C1	H2	Br3	F4	F5
C1		1.1077	1.9312	1.3395	1.3395
H2	1.1077		2.5167	2.0142	2.0142
Br3	1.9312	2.5167		2.6923	2.6923
F4	1.3395	2.0142	2.6923		2.1709
F5	1.3395	2.0142	2.6923	2.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.778	H2	C1	F4	110.428
H2	C1	F5	110.428	Br3	C1	F4	109.469
Br3	C1	F5	109.469	F4	C1	F5	108.255

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

using model chemistry: LSDA/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	0.520
2	H	-0.253
3	Br	0.229
4	F	-0.248
5	F	-0.248

	x	y	z	Total
	-1.354	-0.038	0.000	1.354
CHELPG
AIM
ESP

	x	y	z
x	4.986	0.381	0.000
y	0.381	7.072	0.000
z	0.000	0.000	5.121

<r²>	125.244
(<r²>)^1/2	11.191

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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