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	hartrees
Energy at 0K	-2809.780083
Energy at 298.15K
HF Energy	-2809.780083
Nuclear repulsion energy	261.348742

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'	3318	3014	10.09	78.76	0.22	0.36
2	A'	1434	1303	111.22	4.97	0.11	0.20
3	A'	1238	1124	320.10	2.17	0.66	0.79
4	A'	780	708	139.88	18.13	0.17	0.29
5	A'	642	584	7.52	1.96	0.17	0.29
6	A'	354	322	0.07	5.54	0.25	0.40
7	A"	1517	1379	18.95	2.19	0.75	0.86
8	A"	1288	1171	222.40	1.86	0.75	0.86
9	A"	345	313	0.28	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	-0.911	0.000
H2	-1.491	-0.978	0.000
Br3	0.076	0.954	0.000
F4	0.076	-1.498	1.063
F5	0.076	-1.498	-1.063

	C1	H2	Br3	F4	F5
C1		1.0749	1.9298	1.3105	1.3105
H2	1.0749		2.4876	1.9632	1.9632
Br3	1.9298	2.4876		2.6727	2.6727
F4	1.3105	1.9632	2.6727		2.1252
F5	1.3105	1.9632	2.6727	2.1252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.386	H2	C1	F4	110.388
H2	C1	F5	110.388	Br3	C1	F4	109.661
Br3	C1	F5	109.661	F4	C1	F5	108.350

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.823
2	H	0.155
3	Br	-0.133
4	F	-0.423
5	F	-0.423

	x	y	z	Total
	-1.532	-0.055	0.000	1.533
CHELPG
AIM
ESP

	x	y	z
x	4.507	0.359	0.000
y	0.359	6.249	0.000
z	0.000	0.000	4.564

<r²>	123.572
(<r²>)^1/2	11.116

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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