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	hartrees
Energy at 0K	-2810.137064
Energy at 298.15K
HF Energy	-2810.137064
Nuclear repulsion energy	259.147024

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'	3119	3010	17.15	80.92	0.26	0.41
2	A'	1296	1251	77.13	2.84	0.50	0.66
3	A'	1120	1080	231.94	0.80	0.41	0.59
4	A'	705	680	117.30	10.25	0.17	0.29
5	A'	576	556	6.25	2.23	0.21	0.35
6	A'	317	306	0.50	4.75	0.26	0.41
7	A"	1382	1334	13.75	3.73	0.75	0.86
8	A"	1156	1115	176.64	1.38	0.75	0.86
9	A"	309	298	0.26	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.907	0.000
H2	-1.516	-0.976	0.000
Br3	0.077	0.956	0.000
F4	0.077	-1.502	1.087
F5	0.077	-1.502	-1.087

	C1	H2	Br3	F4	F5
C1		1.0907	1.9301	1.3378	1.3378
H2	1.0907		2.5037	1.9991	1.9991
Br3	1.9301	2.5037		2.6872	2.6872
F4	1.3378	1.9991	2.6872		2.1740
F5	1.3378	1.9991	2.6872	2.1740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.758	H2	C1	F4	110.397
H2	C1	F5	110.397	Br3	C1	F4	109.294
Br3	C1	F5	109.294	F4	C1	F5	108.683

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.023
2	H	0.161
3	Br	-0.036
4	F	-0.074
5	F	-0.074

	x	y	z	Total
	-1.249	-0.338	0.000	1.294
CHELPG
AIM
ESP

	x	y	z
x	4.332	0.402	0.000
y	0.402	6.201	0.000
z	0.000	0.000	4.387

<r²>	124.188
(<r²>)^1/2	11.144

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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