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	hartrees
Energy at 0K	-2812.554802
Energy at 298.15K
HF Energy	-2812.554802
Nuclear repulsion energy	258.249772

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'	3170	3170	21.73	81.79	0.26	0.41
2	A'	1334	1334	117.06	3.65	0.60	0.75
3	A'	1136	1136	302.08	1.59	0.62	0.77
4	A'	728	728	129.59	12.28	0.28	0.44
5	A'	591	591	6.63	2.07	0.40	0.57
6	A'	326	326	0.32	5.21	0.36	0.53
7	A"	1410	1410	23.13	5.31	0.75	0.86
8	A"	1167	1167	237.00	1.99	0.75	0.86
9	A"	320	320	0.44	2.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.915	0.000
H2	-1.508	-0.988	0.000
Br3	0.076	0.963	0.000
F4	0.076	-1.512	1.084
F5	0.076	-1.512	-1.084

	C1	H2	Br3	F4	F5
C1		1.0878	1.9427	1.3347	1.3347
H2	1.0878		2.5128	1.9900	1.9900
Br3	1.9427	2.5128		2.7020	2.7020
F4	1.3347	1.9900	2.7020		2.1687
F5	1.3347	1.9900	2.7020	2.1687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.723	H2	C1	F4	110.051
H2	C1	F5	110.051	Br3	C1	F4	109.669
Br3	C1	F5	109.669	F4	C1	F5	108.669

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

using model chemistry: wB97X-D/6-311G*

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	0.174
2	H	0.238
3	Br	-0.041
4	F	-0.186
5	F	-0.186

	x	y	z	Total
	-1.486	-0.052	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	3.107	0.530	0.000
y	0.530	5.557	0.000
z	0.000	0.000	3.134

<r²>	125.584
(<r²>)^1/2	11.206

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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