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	hartrees
Energy at 0K	-2796.073585
Energy at 298.15K	-2796.078581
HF Energy	-2796.073585
Nuclear repulsion energy	254.133386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3088	22.87
2	A'	1428	1295	162.86
3	A'	1199	1087	281.89
4	A'	730	663	138.18
5	A'	580	526	16.38
6	A'	319	289	0.27
7	A"	1530	1388	42.04
8	A"	1306	1184	155.55
9	A"	317	288	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.434	-0.941	0.000
H2	-1.500	-0.992	0.000
Br3	0.077	0.980	0.000
F4	0.077	-1.536	1.101
F5	0.077	-1.536	-1.101

	C1	H2	Br3	F4	F5
C1		1.0671	1.9871	1.3522	1.3522
H2	1.0671		2.5247	1.9991	1.9991
Br3	1.9871	2.5247		2.7460	2.7460
F4	1.3522	1.9991	2.7460		2.2025
F5	1.3522	1.9991	2.7460	2.2025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.658	H2	C1	F4	110.891
H2	C1	F5	110.891	Br3	C1	F4	109.153
Br3	C1	F5	109.153	F4	C1	F5	109.055

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

using model chemistry: ROHF/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	0.384
2	H	0.272
3	Br	0.080
4	F	-0.368
5	F	-0.368

	x	y	z	Total
	-1.973	0.191	0.000	1.982
CHELPG
AIM
ESP

<r²>	129.461
(<r²>)^1/2	11.378

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

using model chemistry: ROHF/3-21G

States and conformations

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