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	hartrees
Energy at 0K	-2807.200498
Energy at 298.15K	-2807.205591
HF Energy	-2807.200498
Nuclear repulsion energy	260.532598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3030	23.22
2	A'	1451	1292	155.17
3	A'	1245	1108	316.79
4	A'	774	689	140.92
5	A'	627	558	9.34
6	A'	346	308	0.13
7	A"	1542	1373	41.11
8	A"	1310	1167	208.77
9	A"	343	305	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.911	0.000
H2	-1.492	-0.977	0.000
Br3	0.076	0.956	0.000
F4	0.076	-1.500	1.071
F5	0.076	-1.500	-1.071

	C1	H2	Br3	F4	F5
C1		1.0725	1.9315	1.3196	1.3196
H2	1.0725		2.4885	1.9694	1.9694
Br3	1.9315	2.4885		2.6792	2.6792
F4	1.3196	1.9694	2.6792		2.1414
F5	1.3196	1.9694	2.6792	2.1414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.457	H2	C1	F4	110.407
H2	C1	F5	110.407	Br3	C1	F4	109.551
Br3	C1	F5	109.551	F4	C1	F5	108.456

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

using model chemistry: ROHF/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	0.601
2	H	0.204
3	Br	-0.145
4	F	-0.330
5	F	-0.330

	x	y	z	Total
	-1.560	-0.125	0.000	1.565
CHELPG
AIM
ESP

<r²>	123.787
(<r²>)^1/2	11.126

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

using model chemistry: ROHF/6-31G*

States and conformations

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