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	hartrees
Energy at 0K	-655.270326
Energy at 298.15K
HF Energy	-655.270326
Nuclear repulsion energy	200.425775

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'	3047	3047	12.18	92.76	0.24	0.39
2	A'	1235	1235	71.08	2.45	0.35	0.52
3	A'	1042	1042	263.95	1.00	0.46	0.63
4	A'	653	653	124.52	10.52	0.21	0.35
5	A'	552	552	5.93	2.64	0.25	0.40
6	A'	289	289	1.75	6.26	0.29	0.44
7	A"	1316	1316	8.16	4.23	0.75	0.86
8	A"	1055	1055	210.42	1.39	0.75	0.86
9	A"	291	291	0.12	1.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	-0.942	0.000
H2	-1.522	-0.999	0.000
Br3	0.077	0.986	0.000
F4	0.077	-1.547	1.102
F5	0.077	-1.547	-1.102

	C1	H2	Br3	F4	F5
C1		1.0927	1.9931	1.3565	1.3565
H2	1.0927		2.5486	2.0185	2.0185
Br3	1.9931	2.5486		2.7622	2.7622
F4	1.3565	2.0185	2.7622		2.2047
F5	1.3565	2.0185	2.7622	2.2047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.761	H2	C1	F4	110.542
H2	C1	F5	110.542	Br3	C1	F4	109.634
Br3	C1	F5	109.634	F4	C1	F5	108.716

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

using model chemistry: BLYP/cc-pVTZ-PP

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	0.301
2	H	0.065
3	Br	-0.079
4	F	-0.144
5	F	-0.144

	x	y	z	Total
	-1.328	-0.141	0.000	1.335
CHELPG
AIM
ESP

	x	y	z
x	4.145	0.471	0.000
y	0.471	6.690	0.000
z	0.000	0.000	4.276

<r²>	120.417
(<r²>)^1/2	10.973

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

using model chemistry: BLYP/cc-pVTZ-PP

States and conformations

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