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	hartrees
Energy at 0K	-2809.515823
Energy at 298.15K
HF Energy	-2809.515823
Nuclear repulsion energy	258.204303

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'	3164	3019	19.40	83.88	0.26	0.41
2	A'	1307	1247	99.41	3.49	0.68	0.81
3	A'	1158	1105	263.31	1.40	0.38	0.55
4	A'	715	682	122.73	11.06	0.25	0.40
5	A'	582	555	7.70	1.85	0.35	0.52
6	A'	317	302	0.60	4.78	0.33	0.49
7	A"	1398	1334	33.24	4.49	0.75	0.86
8	A"	1207	1152	185.44	2.44	0.75	0.86
9	A"	314	300	0.43	1.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.919	0.000
H2	-1.515	-0.971	0.000
Br3	0.077	0.962	0.000
F4	0.077	-1.510	1.085
F5	0.077	-1.510	-1.085

	C1	H2	Br3	F4	F5
C1		1.0909	1.9466	1.3341	1.3341
H2	1.0909		2.5040	2.0002	2.0002
Br3	1.9466	2.5040		2.7003	2.7003
F4	1.3341	2.0002	2.7003		2.1709
F5	1.3341	2.0002	2.7003	2.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.693	H2	C1	F4	110.744
H2	C1	F5	110.744	Br3	C1	F4	109.367
Br3	C1	F5	109.367	F4	C1	F5	108.900

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

using model chemistry: HSEh1PBE/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	0.443
2	H	0.159
3	Br	-0.123
4	F	-0.239
5	F	-0.239

	x	y	z	Total
	-1.347	-0.312	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	3.506	0.473	0.000
y	0.473	5.576	0.000
z	0.000	0.000	3.497

<r²>	125.169
(<r²>)^1/2	11.188

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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