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	hartrees
Energy at 0K	-529.972326
Energy at 298.15K	-529.976292
HF Energy	-529.972326
Nuclear repulsion energy	431.416079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3125	0.31
2	A₁	3199	3103	3.57
3	A₁	1669	1619	0.07
4	A₁	1555	1509	205.52
5	A₁	1330	1291	65.22
6	A₁	1258	1220	31.07
7	A₁	1075	1043	10.08
8	A₁	832	807	13.07
9	A₁	701	680	24.04
10	A₁	480	466	0.09
11	A₁	302	293	1.22
12	A₂	896	869	0.00
13	A₂	594	576	0.00
14	A₂	256	249	0.00
15	B₁	972	943	1.36
16	B₁	788	765	46.77
17	B₁	716	695	10.18
18	B₁	555	538	0.04
19	B₁	313	304	0.00
20	B₁	154	150	0.17
21	B₂	3216	3119	1.31
22	B₂	1666	1616	74.79
23	B₂	1515	1470	80.04
24	B₂	1361	1320	0.17
25	B₂	1264	1226	40.16
26	B₂	1161	1126	2.60
27	B₂	1038	1007	128.96
28	B₂	578	561	2.74
29	B₂	504	488	1.67
30	B₂	270	262	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.727
C2	1.205	0.017
C3	-1.205	0.017
C4	1.216	-1.377
C5	-1.216	-1.377
C6	0.000	-2.069
F7	0.000	2.063
F8	2.352	0.708
F9	-2.352	0.708
H10	2.176	-1.895
H11	-2.176	-1.895
H12	0.000	-3.161

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3985	1.3985	2.4295	2.4295	2.7957	1.3365	2.3523	2.3523	3.4071	3.4071	3.8874
C2	1.3985		2.4100	1.3938	2.7933	2.4090	2.3747	1.3394	3.6238	2.1445	3.8839	3.3985
C3	1.3985	2.4100		2.7933	1.3938	2.4090	2.3747	3.6238	1.3394	3.8839	2.1445	3.3985
C4	2.4295	1.3938	2.7933		2.4314	1.3990	3.6485	2.3746	4.1325	1.0909	3.4307	2.1588
C5	2.4295	2.7933	1.3938	2.4314		1.3990	3.6485	4.1325	2.3746	3.4307	1.0909	2.1588
C6	2.7957	2.4090	2.4090	1.3990	1.3990		4.1322	3.6395	3.6395	2.1824	2.1824	1.0917
F7	1.3365	2.3747	2.3747	3.6485	3.6485	4.1322		2.7146	2.7146	4.5170	4.5170	5.2239
F8	2.3523	1.3394	3.6238	2.3746	4.1325	3.6395	2.7146		4.7045	2.6096	5.2230	4.5278
F9	2.3523	3.6238	1.3394	4.1325	2.3746	3.6395	2.7146	4.7045		5.2230	2.6096	4.5278
H10	3.4071	2.1445	3.8839	1.0909	3.4307	2.1824	4.5170	2.6096	5.2230		4.3510	2.5167
H11	3.4071	3.8839	2.1445	3.4307	1.0909	2.1824	4.5170	5.2230	2.6096	4.3510		2.5167
H12	3.8874	3.3985	3.3985	2.1588	2.1588	1.0917	5.2239	4.5278	4.5278	2.5167	2.5167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.938	C1	C2	F8	118.435
C1	C3	C5	120.938	C1	C3	F9	118.435
C2	C1	C3	119.007	C2	C1	F7	120.496
C2	C4	C6	119.216	C2	C4	H10	118.823
C3	C1	F7	120.496	C3	C5	C6	119.216
C3	C5	H11	118.823	C4	C2	F8	120.627
C4	C6	C5	120.686	C4	C6	H12	119.657
C5	C3	F9	120.627	C5	C6	H12	119.657
C6	C4	H10	121.962	C6	C5	H11	121.962

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: B3LYPultrafine/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
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Number	Element	Mulliken
1	C	0.120
2	C	0.128
3	C	0.128
4	C	0.013
5	C	0.013
6	C	0.057
7	F	-0.141
8	F	-0.151
9	F	-0.151
10	H	-0.003
11	H	-0.003
12	H	-0.011

<r²>	290.223
(<r²>)^1/2	17.036

All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)