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	hartrees
Energy at 0K	-2781.402423
Energy at 298.15K	-2781.407182
HF Energy	-2781.402423
Nuclear repulsion energy	250.608227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	2835	16.77
2	A'	1343	1186	90.99
3	A'	1183	1044	98.40
4	A'	721	637	71.13
5	A'	547	483	9.82
6	A'	325	287	0.63
7	A"	1448	1279	48.76
8	A"	1242	1097	56.16
9	A"	304	269	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.930	0.000
H2	-1.550	-0.969	0.000
Br3	0.077	0.991	0.000
F4	0.077	-1.562	1.124
F5	0.077	-1.562	-1.124

	C1	H2	Br3	F4	F5
C1		1.1289	1.9844	1.3829	1.3829
H2	1.1289		2.5473	2.0650	2.0650
Br3	1.9844	2.5473		2.7894	2.7894
F4	1.3829	2.0650	2.7894		2.2479
F5	1.3829	2.0650	2.7894	2.2479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.552	H2	C1	F4	110.184
H2	C1	F5	110.184	Br3	C1	F4	110.591
Br3	C1	F5	110.591	F4	C1	F5	108.733

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

using model chemistry: B1B95/STO-3G

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	0.112
2	H	0.096
3	Br	-0.058
4	F	-0.075
5	F	-0.075

	x	y	z	Total
	-0.984	-0.964	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	1.091	0.415	0.000
y	0.415	3.423	0.000
z	0.000	0.000	1.285

<r²>	129.875
(<r²>)^1/2	11.396

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

using model chemistry: B1B95/STO-3G

States and conformations

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