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	hartrees
Energy at 0K	-2812.016908
Energy at 298.15K
HF Energy	-2812.016908
Nuclear repulsion energy	254.663042

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'	3052	3017	12.13	94.22	0.25	0.40
2	A'	1240	1226	78.33	2.38	0.60	0.75
3	A'	1060	1048	288.22	1.81	0.25	0.40
4	A'	673	665	132.79	9.67	0.31	0.48
5	A'	562	556	6.70	2.42	0.37	0.54
6	A'	301	298	1.49	5.92	0.40	0.57
7	A"	1319	1303	12.38	5.13	0.75	0.86
8	A"	1076	1064	242.22	1.63	0.75	0.86
9	A"	300	297	0.25	2.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.930	0.000
H2	-1.522	-0.990	0.000
Br3	0.077	0.977	0.000
F4	0.077	-1.535	1.098
F5	0.077	-1.535	-1.098

	C1	H2	Br3	F4	F5
C1		1.0975	1.9723	1.3513	1.3513
H2	1.0975		2.5356	2.0152	2.0152
Br3	1.9723	2.5356		2.7419	2.7419
F4	1.3513	2.0152	2.7419		2.1965
F5	1.3513	2.0152	2.7419	2.1965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.954	H2	C1	F4	110.324
H2	C1	F5	110.324	Br3	C1	F4	109.755
Br3	C1	F5	109.755	F4	C1	F5	108.723

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

using model chemistry: PBEPBEultrafine/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	0.172
2	H	0.142
3	Br	-0.081
4	F	-0.117
5	F	-0.117

	x	y	z	Total
	-1.419	-0.046	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	3.717	0.545	0.000
y	0.545	6.465	0.000
z	0.000	0.000	3.816

<r²>	128.899
(<r²>)^1/2	11.353

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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