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	hartrees
Energy at 0K	-2812.544851
Energy at 298.15K	-2812.549766
HF Energy	-2812.544851
Nuclear repulsion energy	255.716281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3033	19.15
2	A'	1268	1230	93.18
3	A'	1116	1082	286.82
4	A'	687	666	125.99
5	A'	577	560	7.48
6	A'	306	297	1.41
7	A"	1361	1320	29.96
8	A"	1157	1122	214.11
9	A"	306	297	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.931	0.000
H2	-1.523	-0.985	0.000
Br3	0.077	0.974	0.000
F4	0.077	-1.529	1.090
F5	0.077	-1.529	-1.090

	C1	H2	Br3	F4	F5
C1		1.0985	1.9702	1.3415	1.3415
H2	1.0985		2.5294	2.0113	2.0113
Br3	1.9702	2.5294		2.7302	2.7302
F4	1.3415	2.0113	2.7302		2.1808
F5	1.3415	2.0113	2.7302	2.1808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.608	H2	C1	F4	110.643
H2	C1	F5	110.643	Br3	C1	F4	109.594
Br3	C1	F5	109.594	F4	C1	F5	108.745

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

using model chemistry: B3LYP/cc-pVDZ

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	0.322
2	H	0.068
3	Br	-0.087
4	F	-0.151
5	F	-0.151

	x	y	z	Total
	-1.377	-0.212	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	3.078	0.547	0.000
y	0.547	5.562	0.000
z	0.000	0.000	3.084

<r²>	127.550
(<r²>)^1/2	11.294

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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