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	hartrees
Energy at 0K	-2809.417657
Energy at 298.15K
HF Energy	-2809.213148
Nuclear repulsion energy	256.977347

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'	3195	3195	19.43	81.04	0.26	0.41
2	A'	1322	1322	109.52	3.50	0.66	0.79
3	A'	1139	1139	256.58	1.67	0.41	0.58
4	A'	711	711	122.56	11.88	0.25	0.41
5	A'	575	575	7.76	2.02	0.33	0.49
6	A'	314	314	0.56	5.20	0.33	0.49
7	A"	1409	1409	28.13	4.79	0.75	0.86
8	A"	1188	1188	187.00	2.27	0.75	0.86
9	A"	313	313	0.47	1.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.922	0.000
H2	-1.513	-0.978	0.000
Br3	0.077	0.967	0.000
F4	0.077	-1.518	1.091
F5	0.077	-1.518	-1.091

	C1	H2	Br3	F4	F5
C1		1.0866	1.9550	1.3418	1.3418
H2	1.0866		2.5118	2.0025	2.0025
Br3	1.9550	2.5118		2.7137	2.7137
F4	1.3418	2.0025	2.7137		2.1824
F5	1.3418	2.0025	2.7137	2.1824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.909	H2	C1	F4	110.652
H2	C1	F5	110.652	Br3	C1	F4	109.391
Br3	C1	F5	109.391	F4	C1	F5	108.824

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

using model chemistry: B2PLYP=FULLultrafine/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	0.494
2	H	0.141
3	Br	-0.127
4	F	-0.254
5	F	-0.254

	x	y	z	Total
	-1.373	-0.254	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	3.460	0.472	-0.000
y	0.472	5.579	0.001
z	-0.000	0.001	3.476

<r²>	126.350
(<r²>)^1/2	11.241

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

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