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	hartrees
Energy at 0K	-2812.569713
Energy at 298.15K
HF Energy	-2812.569713
Nuclear repulsion energy	257.876375

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'	3133	3133	10.18	86.34	0.23	0.37
2	A'	1291	1291	73.90	2.11	0.24	0.39
3	A'	1118	1118	279.12	1.23	0.68	0.81
4	A'	709	709	123.58	10.84	0.21	0.35
5	A'	584	584	5.90	2.01	0.28	0.43
6	A'	319	319	0.48	5.19	0.30	0.47
7	A"	1365	1365	10.97	2.86	0.75	0.86
8	A"	1146	1146	219.63	1.43	0.75	0.86
9	A"	312	312	0.20	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.916	0.000
H2	-1.509	-0.978	0.000
Br3	0.076	0.965	0.000
F4	0.076	-1.516	1.084
F5	0.076	-1.516	-1.084

	C1	H2	Br3	F4	F5
C1		1.0885	1.9460	1.3358	1.3358
H2	1.0885		2.5075	1.9949	1.9949
Br3	1.9460	2.5075		2.7073	2.7073
F4	1.3358	1.9949	2.7073		2.1688
F5	1.3358	1.9949	2.7073	2.1688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.093	H2	C1	F4	110.333
H2	C1	F5	110.333	Br3	C1	F4	109.767
Br3	C1	F5	109.767	F4	C1	F5	108.543

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

using model chemistry: B3PW91/Def2TZVPP

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	0.258
2	H	0.121
3	Br	-0.087
4	F	-0.146
5	F	-0.146

	x	y	z	Total
	-1.370	-0.095	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	4.238	0.431	0.000
y	0.431	6.427	0.000
z	0.000	0.000	4.361

<r²>	125.953
(<r²>)^1/2	11.223

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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