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	hartrees
Energy at 0K	-510.202501
Energy at 298.15K	-510.204836
HF Energy	-510.202501
Nuclear repulsion energy	280.900532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1337	1312	287.06
2	A'	1238	1214	295.33
3	A'	1015	996	16.05
4	A'	906	889	2.18
5	A'	670	657	10.94
6	A'	576	565	3.79
7	A'	428	420	0.49
8	A'	250	245	0.92
9	A"	1299	1274	345.80
10	A"	594	583	4.99
11	A"	414	406	0.01
12	A"	118	116	0.01
1	A'	1338	1312	286.70
2	A'	1238	1214	295.77
3	A'	1014	995	15.90
4	A'	906	889	2.22
5	A'	670	657	10.95
6	A'	575	564	3.78
7	A'	428	420	0.49
8	A'	250	245	0.92
9	A"	1298	1273	345.79
10	A"	594	583	4.97
11	A"	414	406	0.01
12	A"	119	117	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.194	0.000
O2	-1.051	0.343	0.000
F3	-1.530	-0.988	0.000
F4	0.751	1.444	0.000
F5	0.751	-0.445	1.072
F6	0.751	-0.445	-1.072
C1	0.319	0.194	0.000
O2	-1.052	0.344	0.000
F3	-1.529	-0.988	0.000
F4	0.750	1.444	0.000
F5	0.750	-0.445	1.072
F6	0.750	-0.445	-1.072

	C1	O2	F3	F4	F5	F6	C7	O8	F9	F10	F11	F12
C1		1.3781	2.1938	1.3221	1.3210	1.3210	0.0002	1.3783	2.1937	1.3220	1.3210	1.3210
O2	1.3781		1.4147	2.1112	2.2402	2.2402	1.3780	0.0003	1.4149	2.1111	2.2401	2.2401
F3	2.1938	1.4147		3.3334	2.5774	2.5774	2.1939	1.4147	0.0006	3.3333	2.5774	2.5774
F4	1.3221	2.1112	3.3334		2.1720	2.1720	1.3220	2.1113	3.3333	0.0001	2.1720	2.1720
F5	1.3210	2.2402	2.5774	2.1720		2.1444	1.3210	2.2404	2.5771	2.1719	0.0002	2.1446
F6	1.3210	2.2402	2.5774	2.1720	2.1444		1.3210	2.2404	2.5771	2.1719	2.1446	0.0002
C7	0.0002	1.3780	2.1939	1.3220	1.3210	1.3210		1.3783	2.1937	1.3218	1.3211	1.3211
O8	1.3783	0.0003	1.4147	2.1113	2.2404	2.2404	1.3783		1.4149	2.1112	2.2404	2.2404
F9	2.1937	1.4149	0.0006	3.3333	2.5771	2.5771	2.1937	1.4149		3.3332	2.5771	2.5771
F10	1.3220	2.1111	3.3333	0.0001	2.1719	2.1719	1.3218	2.1112	3.3332		2.1719	2.1719
F11	1.3210	2.2401	2.5774	2.1720	0.0002	2.1446	1.3211	2.2404	2.5771	2.1719		2.1447
F12	1.3210	2.2401	2.5774	2.1720	2.1446	0.0002	1.3211	2.2404	2.5771	2.1719	2.1447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.537	C1	O2	F3	103.503
O2	C1	F4	102.847	O2	C1	F4	102.845
O2	C1	F5	112.178	O2	C1	F5	112.173
O2	C1	F6	112.173	O2	C1	F6	112.178
F4	C1	F5	110.527	F4	C1	F5	110.528
F4	C1	F6	110.528	F4	C1	F6	110.527
F5	C1	F6	108.522	F5	C1	F6	108.528

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: SVWN/6-31G*

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
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Number	Element	Mulliken
1	C	0.765
2	O	-0.138
3	F	-0.107
4	F	-0.175
5	F	-0.172
6	F	-0.172
1	C	0.765
2	O	-0.138
3	F	-0.107
4	F	-0.175
5	F	-0.172
6	F	-0.172

	x	y	z	Total
	0.394	0.131	0.000	0.415
CHELPG
AIM
ESP

	x	y	z
x	3.009	0.540	0.000
y	0.540	3.147	0.000
z	0.000	0.000	2.325

<r²>	117.240
(<r²>)^1/2	10.828

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)