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	hartrees
Energy at 0K	-2809.402798
Energy at 298.15K
HF Energy	-2809.211387
Nuclear repulsion energy	256.818465

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'	3205	3042	19.97	80.79	0.26	0.42
2	A'	1327	1259	114.20	3.74	0.66	0.80
3	A'	1138	1080	256.24	1.67	0.40	0.57
4	A'	710	674	122.29	11.95	0.26	0.41
5	A'	574	545	7.97	2.05	0.32	0.49
6	A'	314	298	0.55	5.21	0.33	0.49
7	A"	1416	1344	28.95	4.87	0.75	0.86
8	A"	1187	1126	187.68	2.28	0.75	0.86
9	A"	313	297	0.47	1.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.923	0.000
H2	-1.514	-0.983	0.000
Br3	0.077	0.967	0.000
F4	0.077	-1.519	1.092
F5	0.077	-1.519	-1.092

	C1	H2	Br3	F4	F5
C1		1.0871	1.9566	1.3425	1.3425
H2	1.0871		2.5163	2.0024	2.0024
Br3	1.9566	2.5163		2.7152	2.7152
F4	1.3425	2.0024	2.7152		2.1837
F5	1.3425	2.0024	2.7152	2.1837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.105	H2	C1	F4	110.571
H2	C1	F5	110.571	Br3	C1	F4	109.366
Br3	C1	F5	109.366	F4	C1	F5	108.841

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

using model chemistry: B2PLYP/6-31G*

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	0.442
2	H	0.185
3	Br	-0.124
4	F	-0.252
5	F	-0.252

	x	y	z	Total
	-1.384	-0.255	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	3.450	0.470	-0.000
y	0.470	5.573	0.001
z	-0.000	0.001	3.468

<r²>	126.477
(<r²>)^1/2	11.246

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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