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	hartrees
Energy at 0K	-2812.038503
Energy at 298.15K
HF Energy	-2811.770258
Nuclear repulsion energy	257.941760

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'	3160	3160	6.18	83.42	0.22	0.36
2	A'	1309	1309	73.78	3.99	0.12	0.21
3	A'	1109	1109	269.33	1.21	0.75	0.86
4	A'	717	717	123.12	14.30	0.13	0.23
5	A'	582	582	5.29	2.34	0.17	0.29
6	A'	323	323	0.19	5.49	0.24	0.39
7	A"	1379	1379	7.22	2.58	0.75	0.86
8	A"	1130	1130	214.68	1.72	0.75	0.86
9	A"	315	315	0.12	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.914	0.000
H2	-1.508	-0.983	0.000
Br3	0.077	0.964	0.000
F4	0.077	-1.515	1.085
F5	0.077	-1.515	-1.085

	C1	H2	Br3	F4	F5
C1		1.0849	1.9432	1.3382	1.3382
H2	1.0849		2.5103	1.9926	1.9926
Br3	1.9432	2.5103		2.7058	2.7058
F4	1.3382	1.9926	2.7058		2.1702
F5	1.3382	1.9926	2.7058	2.1702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.655	H2	C1	F4	110.198
H2	C1	F5	110.198	Br3	C1	F4	109.712
Br3	C1	F5	109.712	F4	C1	F5	108.358

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

using model chemistry: B2PLYP/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	0.558
2	H	0.184
3	Br	-0.074
4	F	-0.334
5	F	-0.334

	x	y	z	Total
	-1.411	0.078	0.000	1.413
CHELPG
AIM
ESP

	x	y	z
x	4.806	0.350	0.000
y	0.350	6.828	0.002
z	0.000	0.002	4.986

<r²>	126.211
(<r²>)^1/2	11.234

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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