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	hartrees
Energy at 0K	-2781.235747
Energy at 298.15K	-2781.240518
HF Energy	-2781.235747
Nuclear repulsion energy	250.308355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2831	17.32
2	A'	1350	1186	90.47
3	A'	1184	1041	96.54
4	A'	726	638	69.42
5	A'	548	482	9.37
6	A'	328	288	0.52
7	A"	1452	1276	48.19
8	A"	1244	1093	56.79
9	A"	308	270	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.931	0.000
H2	-1.551	-0.972	0.000
Br3	0.077	0.992	0.000
F4	0.077	-1.564	1.126
F5	0.077	-1.564	-1.126

	C1	H2	Br3	F4	F5
C1		1.1292	1.9872	1.3845	1.3845
H2	1.1292		2.5508	2.0663	2.0663
Br3	1.9872	2.5508		2.7925	2.7925
F4	1.3845	2.0663	2.7925		2.2511
F5	1.3845	2.0663	2.7925	2.2511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.608	H2	C1	F4	110.164
H2	C1	F5	110.164	Br3	C1	F4	110.561
Br3	C1	F5	110.561	F4	C1	F5	108.775

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

using model chemistry: mPW1PW91/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	0.106
2	H	0.096
3	Br	-0.057
4	F	-0.072
5	F	-0.072

	x	y	z	Total
	-0.977	-0.963	0.000	1.371
CHELPG
AIM
ESP

	x	y	z
x	1.084	0.409	0.000
y	0.409	3.399	0.000
z	0.000	0.000	1.287

<r²>	130.126
(<r²>)^1/2	11.407

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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