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	hartrees
Energy at 0K	-2813.835681
Energy at 298.15K
HF Energy	-2813.835681
Nuclear repulsion energy	254.015335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3077	3033	15.10	94.00	0.25	0.40
2	A'	1256	1238	84.99	2.31	0.57	0.73
3	A'	1059	1044	301.65	1.86	0.28	0.43
4	A'	664	654	139.86	10.10	0.32	0.49
5	A'	566	558	8.17	2.54	0.33	0.50
6	A'	294	290	2.78	6.65	0.38	0.56
7	A"	1340	1320	13.53	5.07	0.75	0.86
8	A"	1076	1060	252.36	1.63	0.75	0.86
9	A"	301	297	0.24	2.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.939	0.000
H2	-1.516	-0.995	0.000
Br3	0.077	0.982	0.000
F4	0.077	-1.541	1.097
F5	0.077	-1.541	-1.097

	C1	H2	Br3	F4	F5
C1		1.0924	1.9851	1.3485	1.3485
H2	1.0924		2.5391	2.0099	2.0099
Br3	1.9851	2.5391		2.7513	2.7513
F4	1.3485	2.0099	2.7513		2.1936
F5	1.3485	2.0099	2.7513	2.1936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.620	H2	C1	F4	110.416
H2	C1	F5	110.416	Br3	C1	F4	109.763
Br3	C1	F5	109.763	F4	C1	F5	108.853

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

using model chemistry: B97D3/TZVP

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	0.232
2	H	0.129
3	Br	-0.095
4	F	-0.133
5	F	-0.133

	x	y	z	Total
	-1.451	-0.130	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	3.657	0.549	0.000
y	0.549	6.458	0.000
z	0.000	0.000	3.757

<r²>	129.436
(<r²>)^1/2	11.377

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

using model chemistry: B97D3/TZVP

States and conformations

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