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	hartrees
Energy at 0K	-2812.595373
Energy at 298.15K
HF Energy	-2812.595373
Nuclear repulsion energy	256.811306

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'	3131	3022	6.51	90.29	0.22	0.36
2	A'	1282	1238	68.80	3.90	0.11	0.19
3	A'	1090	1052	273.59	0.92	0.74	0.85
4	A'	694	670	127.14	14.28	0.11	0.20
5	A'	570	550	5.64	2.48	0.16	0.28
6	A'	310	299	0.54	5.71	0.22	0.37
7	A"	1353	1306	7.49	2.81	0.75	0.86
8	A"	1110	1071	218.78	1.73	0.75	0.86
9	A"	303	293	0.16	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.918	0.000
H2	-1.513	-0.984	0.000
Br3	0.077	0.968	0.000
F4	0.077	-1.522	1.089
F5	0.077	-1.522	-1.089

	C1	H2	Br3	F4	F5
C1		1.0871	1.9522	1.3442	1.3442
H2	1.0871		2.5177	2.0010	2.0010
Br3	1.9522	2.5177		2.7179	2.7179
F4	1.3442	2.0010	2.7179		2.1789
F5	1.3442	2.0010	2.7179	2.1789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.493	H2	C1	F4	110.329
H2	C1	F5	110.329	Br3	C1	F4	109.698
Br3	C1	F5	109.698	F4	C1	F5	108.287

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.492
2	H	0.190
3	Br	-0.098
4	F	-0.292
5	F	-0.292

	x	y	z	Total
	-1.388	-0.062	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	5.065	0.343	0.000
y	0.343	7.118	0.000
z	0.000	0.000	5.243

<r²>	126.933
(<r²>)^1/2	11.266

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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