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	hartrees
Energy at 0K	-2799.088915
Energy at 298.15K
HF Energy	-2799.088915
Nuclear repulsion energy	255.887971

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'	3185	3019	25.01	82.18	0.27	0.43
2	A'	1345	1275	98.11	5.50	0.74	0.85
3	A'	1112	1054	199.11	2.13	0.34	0.50
4	A'	728	690	122.20	12.07	0.26	0.41
5	A'	551	522	8.50	2.20	0.41	0.58
6	A'	318	302	0.14	4.56	0.38	0.55
7	A"	1414	1340	19.89	7.32	0.75	0.86
8	A"	1184	1122	134.42	2.85	0.75	0.86
9	A"	300	284	1.05	2.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	-0.905	0.000
H2	-1.515	-0.952	0.000
Br3	0.077	0.963	0.000
F4	0.077	-1.519	1.115
F5	0.077	-1.519	-1.115

	C1	H2	Br3	F4	F5
C1		1.0859	1.9359	1.3705	1.3705
H2	1.0859		2.4905	2.0249	2.0249
Br3	1.9359	2.4905		2.7214	2.7214
F4	1.3705	2.0249	2.7214		2.2307
F5	1.3705	2.0249	2.7214	2.2307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.665	H2	C1	F4	110.504
H2	C1	F5	110.504	Br3	C1	F4	109.605
Br3	C1	F5	109.605	F4	C1	F5	108.941

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

using model chemistry: wB97X-D/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	0.355
2	H	0.258
3	Br	-0.053
4	F	-0.280
5	F	-0.280

	x	y	z	Total
	-1.544	0.241	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	2.885	0.458	0.000
y	0.458	4.951	0.000
z	0.000	0.000	2.967

<r²>	126.869
(<r²>)^1/2	11.264

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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