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	hartrees
Energy at 0K	-2811.447321
Energy at 298.15K
HF Energy	-2811.447321
Nuclear repulsion energy	257.246393

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'	3048	3048	22.12	81.21	0.26	0.41
2	A'	1265	1265	73.18	2.88	0.55	0.71
3	A'	1090	1090	228.88	0.83	0.26	0.42
4	A'	679	679	118.37	9.06	0.18	0.31
5	A'	568	568	7.48	2.62	0.19	0.32
6	A'	304	304	1.79	5.43	0.25	0.40
7	A"	1353	1353	13.43	3.92	0.75	0.86
8	A"	1121	1121	180.08	1.37	0.75	0.86
9	A"	306	306	0.17	1.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.921	0.000
H2	-1.521	-0.983	0.000
Br3	0.077	0.965	0.000
F4	0.077	-1.514	1.092
F5	0.077	-1.514	-1.092

	C1	H2	Br3	F4	F5
C1		1.0967	1.9512	1.3410	1.3410
H2	1.0967		2.5189	2.0071	2.0071
Br3	1.9512	2.5189		2.7091	2.7091
F4	1.3410	2.0071	2.7091		2.1844
F5	1.3410	2.0071	2.7091	2.1844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.175	H2	C1	F4	110.439
H2	C1	F5	110.439	Br3	C1	F4	109.350
Br3	C1	F5	109.350	F4	C1	F5	109.066

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

using model chemistry: B97D3/6-31G(2df,p)

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	0.004
2	H	0.141
3	Br	-0.036
4	F	-0.055
5	F	-0.055

	x	y	z	Total
	-1.198	-0.418	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	4.367	0.421	0.000
y	0.421	6.355	0.000
z	0.000	0.000	4.429

<r²>	125.743
(<r²>)^1/2	11.214

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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