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	hartrees
Energy at 0K	-2781.067158
Energy at 298.15K
HF Energy	-2781.067158
Nuclear repulsion energy	250.348865

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'	3211	3211	16.83	43.54	0.38	0.55
2	A'	1361	1361	94.86	6.53	0.75	0.86
3	A'	1179	1179	96.12	2.81	0.61	0.76
4	A'	740	740	67.64	12.33	0.30	0.46
5	A'	549	549	8.83	2.07	0.41	0.59
6	A'	333	333	0.35	4.06	0.45	0.62
7	A"	1453	1453	45.21	4.91	0.75	0.86
8	A"	1237	1237	57.68	4.30	0.75	0.86
9	A"	311	311	2.12	2.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.927	0.000
H2	-1.553	-0.973	0.000
Br3	0.077	0.991	0.000
F4	0.077	-1.563	1.127
F5	0.077	-1.563	-1.127

	C1	H2	Br3	F4	F5
C1		1.1307	1.9818	1.3881	1.3881
H2	1.1307		2.5522	2.0685	2.0685
Br3	1.9818	2.5522		2.7917	2.7917
F4	1.3881	2.0685	2.7917		2.2545
F5	1.3881	2.0685	2.7917	2.2545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.967	H2	C1	F4	109.998
H2	C1	F5	109.998	Br3	C1	F4	110.637
Br3	C1	F5	110.637	F4	C1	F5	108.600

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

using model chemistry: wB97X-D/STO-3G

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	0.106
2	H	0.092
3	Br	-0.045
4	F	-0.076
5	F	-0.076

	x	y	z	Total
	-0.972	-0.861	0.000	1.298
CHELPG
AIM
ESP

	x	y	z
x	1.092	0.414	0.000
y	0.414	3.396	0.000
z	0.000	0.000	1.285

<r²>	130.092
(<r²>)^1/2	11.406

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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