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	hartrees
Energy at 0K	-2811.949201
Energy at 298.15K
HF Energy	-2811.723104
Nuclear repulsion energy	256.569306

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'	3180	3180	5.39	87.42	0.22	0.35
2	A'	1285	1285	73.74	3.39	0.13	0.23
3	A'	1081	1081	261.97	1.52	0.65	0.79
4	A'	710	710	119.43	13.99	0.14	0.24
5	A'	563	563	4.78	2.35	0.18	0.30
6	A'	319	319	0.08	5.19	0.26	0.41
7	A"	1343	1343	6.23	2.65	0.75	0.86
8	A"	1100	1100	215.18	2.04	0.75	0.86
9	A"	312	312	0.11	1.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.432	-0.910	0.000
H2	-1.523	-0.987	0.000
Br3	0.078	0.966	0.000
F4	0.078	-1.521	1.096
F5	0.078	-1.521	-1.096

	C1	H2	Br3	F4	F5
C1		1.0939	1.9442	1.3542	1.3542
H2	1.0939		2.5258	2.0121	2.0121
Br3	1.9442	2.5258		2.7175	2.7175
F4	1.3542	2.0121	2.7175		2.1917
F5	1.3542	2.0121	2.7175	2.1917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.264	H2	C1	F4	110.104
H2	C1	F5	110.104	Br3	C1	F4	109.655
Br3	C1	F5	109.655	F4	C1	F5	108.042

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

using model chemistry: B2PLYP/aug-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	0.761
2	H	-0.257
3	Br	0.241
4	F	-0.372
5	F	-0.372

	x	y	z	Total
	-1.444	0.137	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	4.785	0.364	-0.000
y	0.364	6.866	0.002
z	-0.000	0.002	4.964

<r²>	127.282
(<r²>)^1/2	11.282

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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