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	hartrees
Energy at 0K	-238.260954
Energy at 298.15K
HF Energy	-238.260954
Nuclear repulsion energy	69.887576

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'	3138	3138	18.98	94.71	0.20	0.34
2	A'	1162	1162	93.61	5.39	0.23	0.38
3	A'	971	971	5.68	0.85	0.74	0.85
4	A'	538	538	3.93	1.02	0.66	0.79
5	A"	1310	1310	57.79	1.76	0.75	0.86
6	A"	1177	1177	246.64	3.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	0.511	0.000
H2	-0.724	1.307	0.000
F3	0.030	-0.243	1.100
F4	0.030	-0.243	-1.100

	C1	H2	F3	F4
C1		1.0963	1.3337	1.3337
H2	1.0963		2.0446	2.0446
F3	1.3337	2.0446		2.2004
F4	1.3337	2.0446	2.2004

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.226		H2	C1	F4	114.226
F3	C1	F4	111.164

All results from a given calculation for CHF₂ (difluoromethyl radical)

using model chemistry: B3PW91/daug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	1.185
2	H	-0.219
3	F	-0.483
4	F	-0.483

	x	y	z	Total
	-0.728	1.175	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	2.304	-0.114	0.000
y	-0.114	2.586	0.000
z	0.000	0.000	2.812

<r²>	36.683
(<r²>)^1/2	6.057

All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHF₂ (difluoromethyl radical)