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	hartrees
Energy at 0K	-2813.744886
Energy at 298.15K
HF Energy	-2813.744886
Nuclear repulsion energy	254.056013

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'	3086	3086	8.91	94.75	0.23	0.37
2	A'	1231	1231	61.53	3.18	0.14	0.24
3	A'	1040	1040	269.02	1.05	0.57	0.73
4	A'	664	664	131.57	12.83	0.12	0.22
5	A'	548	548	5.55	2.85	0.16	0.27
6	A'	295	295	1.47	6.29	0.24	0.38
7	A"	1298	1298	5.50	3.02	0.75	0.86
8	A"	1055	1055	226.18	1.92	0.75	0.86
9	A"	298	298	0.06	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.432	-0.929	0.000
H2	-1.529	-0.996	0.000
Br3	0.078	0.979	0.000
F4	0.078	-1.538	1.102
F5	0.078	-1.538	-1.102

	C1	H2	Br3	F4	F5
C1		1.0994	1.9745	1.3580	1.3580
H2	1.0994		2.5459	2.0221	2.0221
Br3	1.9745	2.5459		2.7469	2.7469
F4	1.3580	2.0221	2.7469		2.2041
F5	1.3580	2.0221	2.7469	2.2041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.457	H2	C1	F4	110.303
H2	C1	F5	110.303	Br3	C1	F4	109.641
Br3	C1	F5	109.641	F4	C1	F5	108.487

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

using model chemistry: B97D3/aug-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	0.754
2	H	-0.273
3	Br	0.184
4	F	-0.333
5	F	-0.333

	x	y	z	Total
	-1.386	-0.100	0.000	1.389
CHELPG
AIM
ESP

	x	y	z
x	5.013	0.381	0.000
y	0.381	7.304	0.000
z	0.000	0.000	5.217

<r²>	129.263
(<r²>)^1/2	11.369

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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