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	hartrees
Energy at 0K	-2809.441419
Energy at 298.15K
HF Energy	-2809.441419
Nuclear repulsion energy	254.917394

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'	3069	3019	23.18	86.66	0.27	0.43
2	A'	1252	1231	92.54	4.13	0.72	0.84
3	A'	1100	1082	246.66	1.55	0.15	0.27
4	A'	673	662	118.80	9.87	0.25	0.40
5	A'	556	547	8.03	2.23	0.33	0.50
6	A'	297	292	1.65	5.23	0.32	0.49
7	A"	1349	1326	29.99	5.24	0.75	0.86
8	A"	1143	1124	181.97	2.48	0.75	0.86
9	A"	298	293	0.34	1.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	-0.935	0.000
H2	-1.528	-0.984	0.000
Br3	0.077	0.975	0.000
F4	0.077	-1.530	1.099
F5	0.077	-1.530	-1.099

	C1	H2	Br3	F4	F5
C1		1.0999	1.9766	1.3479	1.3479
H2	1.0999		2.5329	2.0202	2.0202
Br3	1.9766	2.5329		2.7354	2.7354
F4	1.3479	2.0202	2.7354		2.1976
F5	1.3479	2.0202	2.7354	2.1976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.379	H2	C1	F4	110.837
H2	C1	F5	110.837	Br3	C1	F4	109.267
Br3	C1	F5	109.267	F4	C1	F5	109.214

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

using model chemistry: PBEPBEultrafine/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	0.334
2	H	0.184
3	Br	-0.118
4	F	-0.200
5	F	-0.200

	x	y	z	Total
	-1.264	-0.484	0.000	1.353
CHELPG
AIM
ESP

	x	y	z
x	3.581	0.488	0.000
y	0.488	5.870	0.000
z	0.000	0.000	3.622

<r²>	127.865
(<r²>)^1/2	11.308

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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