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	hartrees
Energy at 0K	-2810.214894
Energy at 298.15K	-2810.219853
HF Energy	-2810.214894
Nuclear repulsion energy	258.636349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3036	7.71
2	A'	1313	1250	90.38
3	A'	1127	1073	280.90
4	A'	719	684	129.56
5	A'	577	549	6.36
6	A'	324	308	0.07
7	A"	1370	1304	16.31
8	A"	1155	1099	232.87
9	A"	316	301	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.904	0.000
H2	-1.514	-0.980	0.000
Br3	0.077	0.959	0.000
F4	0.077	-1.508	1.087
F5	0.077	-1.508	-1.087

	C1	H2	Br3	F4	F5
C1		1.0889	1.9297	1.3420	1.3420
H2	1.0889		2.5077	1.9977	1.9977
Br3	1.9297	2.5077		2.6956	2.6956
F4	1.3420	1.9977	2.6956		2.1739
F5	1.3420	1.9977	2.6956	2.1739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.155	H2	C1	F4	110.100
H2	C1	F5	110.100	Br3	C1	F4	109.647
Br3	C1	F5	109.647	F4	C1	F5	108.178

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

using model chemistry: mPW1PW91/6-31+G**

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	0.339
2	H	0.188
3	Br	-0.079
4	F	-0.224
5	F	-0.224

	x	y	z	Total
	-1.495	0.132	0.000	1.501
CHELPG
AIM
ESP

	x	y	z
x	4.149	0.403	0.000
y	0.403	6.269	0.000
z	0.000	0.000	4.263

<r²>	125.373
(<r²>)^1/2	11.197

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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