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	hartrees
Energy at 0K	-2812.169614
Energy at 298.15K
HF Energy	-2811.857657
Nuclear repulsion energy	257.906641

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'	3169	3028	11.53	83.50	0.23	0.37
2	A'	1313	1254	84.10	2.63	0.27	0.43
3	A'	1119	1069	272.23	1.47	0.68	0.81
4	A'	715	683	123.00	11.55	0.22	0.37
5	A'	585	559	6.05	2.19	0.27	0.42
6	A'	321	307	0.38	5.29	0.31	0.47
7	A"	1387	1325	11.81	3.46	0.75	0.86
8	A"	1150	1098	212.52	1.47	0.75	0.86
9	A"	315	301	0.27	1.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.915	0.000
H2	-1.505	-0.978	0.000
Br3	0.076	0.964	0.000
F4	0.076	-1.515	1.086
F5	0.076	-1.515	-1.086

	C1	H2	Br3	F4	F5
C1		1.0826	1.9443	1.3378	1.3378
H2	1.0826		2.5046	1.9919	1.9919
Br3	1.9443	2.5046		2.7063	2.7063
F4	1.3378	1.9919	2.7063		2.1718
F5	1.3378	1.9919	2.7063	2.1718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.283	H2	C1	F4	110.312
H2	C1	F5	110.312	Br3	C1	F4	109.701
Br3	C1	F5	109.701	F4	C1	F5	108.524

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	0.330
2	H	0.080
3	Br	-0.099
4	F	-0.156
5	F	-0.156

	x	y	z	Total
	-1.390	-0.055	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	3.840	0.455	-0.000
y	0.455	6.153	0.001
z	-0.000	0.001	3.925

<r²>	126.022
(<r²>)^1/2	11.226

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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