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	hartrees
Energy at 0K	-2812.511001
Energy at 298.15K
HF Energy	-2812.511001
Nuclear repulsion energy	257.870400

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'	3147	2998	17.70	92.06	0.24	0.39
2	A'	1294	1233	103.22	2.97	0.58	0.74
3	A'	1141	1087	293.01	1.59	0.55	0.71
4	A'	720	686	124.59	11.92	0.28	0.44
5	A'	588	560	6.48	2.02	0.38	0.55
6	A'	324	308	0.41	4.98	0.35	0.52
7	A"	1378	1313	32.63	4.24	0.75	0.86
8	A"	1184	1128	219.14	2.48	0.75	0.86
9	A"	317	302	0.44	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.917	0.000
H2	-1.520	-0.977	0.000
Br3	0.077	0.964	0.000
F4	0.077	-1.514	1.086
F5	0.077	-1.514	-1.086

	C1	H2	Br3	F4	F5
C1		1.0976	1.9460	1.3362	1.3362
H2	1.0976		2.5132	2.0035	2.0035
Br3	1.9460	2.5132		2.7052	2.7052
F4	1.3362	2.0035	2.7052		2.1711
F5	1.3362	2.0035	2.7052	2.1711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.062	H2	C1	F4	110.433
H2	C1	F5	110.433	Br3	C1	F4	109.617
Br3	C1	F5	109.617	F4	C1	F5	108.667

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.319
2	H	0.087
3	Br	-0.086
4	F	-0.160
5	F	-0.160

	x	y	z	Total
	-1.416	-0.162	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	3.055	0.527	0.000
y	0.527	5.406	0.000
z	0.000	0.000	3.058

<r²>	125.644
(<r²>)^1/2	11.209

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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