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	hartrees
Energy at 0K	-2809.985118
Energy at 298.15K	-2809.989967
HF Energy	-2809.985118
Nuclear repulsion energy	252.904776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3067	12.84
2	A'	1298	1228	86.36
3	A'	1078	1020	233.64
4	A'	678	642	125.99
5	A'	529	501	13.56
6	A'	300	284	0.32
7	A"	1363	1290	18.09
8	A"	1139	1078	185.47
9	A"	300	284	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.440	-0.924	0.000
H2	-1.522	-0.989	0.000
Br3	0.079	0.978	0.000
F4	0.079	-1.539	1.120
F5	0.079	-1.539	-1.120

	C1	H2	Br3	F4	F5
C1		1.0839	1.9709	1.3791	1.3791
H2	1.0839		2.5356	2.0293	2.0293
Br3	1.9709	2.5356		2.7548	2.7548
F4	1.3791	2.0293	2.7548		2.2403
F5	1.3791	2.0293	2.7548	2.2403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.704	H2	C1	F4	110.385
H2	C1	F5	110.385	Br3	C1	F4	109.362
Br3	C1	F5	109.362	F4	C1	F5	108.626

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

using model chemistry: mPW1PW91/6-31G

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	0.193
2	H	0.244
3	Br	0.109
4	F	-0.273
5	F	-0.273

	x	y	z	Total
	-1.827	0.232	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	2.246	0.640	0.000
y	0.640	5.286	0.000
z	0.000	0.000	2.410

<r²>	130.038
(<r²>)^1/2	11.403

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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