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	hartrees
Energy at 0K	-655.097025
Energy at 298.15K
HF Energy	-655.097025
Nuclear repulsion energy	202.231436

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'	3043	3043	12.57	92.11	0.24	0.38
2	A'	1233	1233	66.30	2.41	0.38	0.55
3	A'	1070	1070	263.65	0.88	0.47	0.64
4	A'	674	674	120.91	9.97	0.20	0.33
5	A'	562	562	5.52	2.41	0.26	0.42
6	A'	301	301	1.14	5.47	0.29	0.45
7	A"	1310	1310	9.98	4.02	0.75	0.86
8	A"	1092	1092	207.57	1.42	0.75	0.86
9	A"	297	297	0.13	1.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.928	0.000
H2	-1.523	-0.984	0.000
Br3	0.077	0.974	0.000
F4	0.077	-1.530	1.096
F5	0.077	-1.530	-1.096

	C1	H2	Br3	F4	F5
C1		1.0968	1.9680	1.3484	1.3484
H2	1.0968		2.5289	2.0145	2.0145
Br3	1.9680	2.5289		2.7338	2.7338
F4	1.3484	2.0145	2.7338		2.1920
F5	1.3484	2.0145	2.7338	2.1920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.793	H2	C1	F4	110.522
H2	C1	F5	110.522	Br3	C1	F4	109.623
Br3	C1	F5	109.623	F4	C1	F5	108.745

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

using model chemistry: PBEPBE/cc-pVTZ-PP

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	0.266
2	H	0.057
3	Br	-0.078
4	F	-0.122
5	F	-0.122

	x	y	z	Total
	-1.286	-0.178	0.000	1.298
CHELPG
AIM
ESP

	x	y	z
x	4.158	0.456	0.000
y	0.456	6.562	0.000
z	0.000	0.000	4.270

<r²>	118.334
(<r²>)^1/2	10.878

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

using model chemistry: PBEPBE/cc-pVTZ-PP

States and conformations

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