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	hartrees
Energy at 0K	-2795.191187
Energy at 298.15K	-2795.196061
HF Energy	-2795.191187
Nuclear repulsion energy	257.123217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	2977	28.24
2	A'	1265	1243	78.49
3	A'	1115	1095	187.37
4	A'	703	690	123.71
5	A'	547	537	9.28
6	A'	307	302	0.19
7	A"	1357	1332	29.41
8	A"	1189	1167	120.86
9	A"	288	283	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	-0.906	0.000
H2	-1.531	-0.934	0.000
Br3	0.078	0.958	0.000
F4	0.078	-1.509	1.109
F5	0.078	-1.509	-1.109

	C1	H2	Br3	F4	F5
C1		1.1015	1.9323	1.3602	1.3602
H2	1.1015		2.4828	2.0366	2.0366
Br3	1.9323	2.4828		2.7048	2.7048
F4	1.3602	2.0366	2.7048		2.2183
F5	1.3602	2.0366	2.7048	2.2183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.621	H2	C1	F4	111.210
H2	C1	F5	111.210	Br3	C1	F4	109.241
Br3	C1	F5	109.241	F4	C1	F5	109.255

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

using model chemistry: LSDA/3-21G*

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	0.236
2	H	0.252
3	Br	-0.053
4	F	-0.217
5	F	-0.217

	x	y	z	Total
	-1.366	-0.092	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	2.964	0.467	0.000
y	0.467	5.086	0.000
z	0.000	0.000	3.027

<r²>	125.559
(<r²>)^1/2	11.205

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

using model chemistry: LSDA/3-21G*

States and conformations

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