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	hartrees
Energy at 0K	-2798.571940
Energy at 298.15K
HF Energy	-2798.571940
Nuclear repulsion energy	256.078595

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	3043	26.29	80.98	0.27	0.43
2	A'	1329	1276	97.19	5.69	0.75	0.86
3	A'	1114	1069	196.14	2.10	0.25	0.40
4	A'	720	691	122.98	11.22	0.26	0.41
5	A'	548	526	8.86	2.22	0.41	0.58
6	A'	315	302	0.07	4.48	0.38	0.55
7	A"	1404	1348	22.67	7.16	0.75	0.86
8	A"	1190	1142	129.77	3.02	0.75	0.86
9	A"	296	284	1.03	2.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	-0.906	0.000
H2	-1.518	-0.949	0.000
Br3	0.077	0.962	0.000
F4	0.077	-1.517	1.114
F5	0.077	-1.517	-1.114

	C1	H2	Br3	F4	F5
C1		1.0874	1.9362	1.3690	1.3690
H2	1.0874		2.4895	2.0274	2.0274
Br3	1.9362	2.4895		2.7183	2.7183
F4	1.3690	2.0274	2.7183		2.2285
F5	1.3690	2.0274	2.7183	2.2285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.498	H2	C1	F4	110.721
H2	C1	F5	110.721	Br3	C1	F4	109.458
Br3	C1	F5	109.458	F4	C1	F5	108.960

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

using model chemistry: HSEh1PBE/3-21G*

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	0.335
2	H	0.257
3	Br	-0.048
4	F	-0.272
5	F	-0.272

	x	y	z	Total
	-1.502	0.184	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	2.897	0.460	0.000
y	0.460	4.980	0.000
z	0.000	0.000	2.980

<r²>	126.661
(<r²>)^1/2	11.254

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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