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	hartrees
Energy at 0K	-529.270464
Energy at 298.15K	-529.274423
HF Energy	-529.270464
Nuclear repulsion energy	429.126089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3139	0.02
2	A₁	3258	3114	3.47
3	A₁	1701	1626	2.33
4	A₁	1582	1512	130.34
5	A₁	1356	1296	41.34
6	A₁	1278	1221	16.05
7	A₁	1107	1059	10.84
8	A₁	853	816	10.16
9	A₁	699	668	22.96
10	A₁	488	467	0.07
11	A₁	296	283	2.34
12	A₂	931	890	0.00
13	A₂	582	556	0.00
14	A₂	259	248	0.00
15	B₁	1011	967	1.53
16	B₁	807	771	94.39
17	B₁	699	668	2.87
18	B₁	560	535	0.01
19	B₁	304	291	0.22
20	B₁	155	148	0.42
21	B₂	3277	3132	0.16
22	B₂	1700	1625	51.25
23	B₂	1546	1478	60.65
24	B₂	1409	1347	0.02
25	B₂	1300	1243	20.60
26	B₂	1218	1164	1.45
27	B₂	1039	993	99.54
28	B₂	580	555	3.55
29	B₂	504	482	0.78
30	B₂	266	254	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	1.202	0.011
C3	-1.202	0.011
C4	1.213	-1.380
C5	-1.213	-1.380
C6	0.000	-2.071
F7	0.000	2.078
F8	2.372	0.711
F9	-2.372	0.711
H10	2.164	-1.896
H11	-2.164	-1.896
H12	0.000	-3.155

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3946	1.3946	2.4228	2.4228	2.7893	1.3604	2.3717	2.3717	3.3938	3.3938	3.8729
C2	1.3946		2.4039	1.3903	2.7864	2.4042	2.3916	1.3632	3.6416	2.1360	3.8689	3.3863
C3	1.3946	2.4039		2.7864	1.3903	2.4042	2.3916	3.6416	1.3632	3.8689	2.1360	3.3863
C4	2.4228	1.3903	2.7864		2.4255	1.3962	3.6644	2.3902	4.1495	1.0827	3.4164	2.1501
C5	2.4228	2.7864	1.3903	2.4255		1.3962	3.6644	4.1495	2.3902	3.4164	1.0827	2.1501
C6	2.7893	2.4042	2.4042	1.3962	1.3962		4.1497	3.6559	3.6559	2.1714	2.1714	1.0836
F7	1.3604	2.3916	2.3916	3.6644	3.6644	4.1497		2.7377	2.7377	4.5256	4.5256	5.2333
F8	2.3717	1.3632	3.6416	2.3902	4.1495	3.6559	2.7377		4.7434	2.6152	5.2318	4.5354
F9	2.3717	3.6416	1.3632	4.1495	2.3902	3.6559	2.7377	4.7434		5.2318	2.6152	4.5354
H10	3.3938	2.1360	3.8689	1.0827	3.4164	2.1714	4.5256	2.6152	5.2318		4.3287	2.5038
H11	3.3938	3.8689	2.1360	3.4164	1.0827	2.1714	4.5256	5.2318	2.6152	4.3287		2.5038
H12	3.8729	3.3863	3.3863	2.1501	2.1501	1.0836	5.2333	4.5354	4.5354	2.5038	2.5038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.916	C1	C2	F8	118.629
C1	C3	C5	120.916	C1	C3	F9	118.629
C2	C1	C3	119.059	C2	C1	F7	120.470
C2	C4	C6	119.258	C2	C4	H10	118.942
C3	C1	F7	120.470	C3	C5	C6	119.258
C3	C5	H11	118.942	C4	C2	F8	120.455
C4	C6	C5	120.594	C4	C6	H12	119.703
C5	C3	F9	120.455	C5	C6	H12	119.703
C6	C4	H10	121.800	C6	C5	H11	121.800

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

using model chemistry: PBE1PBE/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	0.255
2	C	0.287
3	C	0.287
4	C	-0.177
5	C	-0.177
6	C	-0.165
7	F	-0.298
8	F	-0.316
9	F	-0.316
10	H	0.211
11	H	0.211
12	H	0.197

<r²>	293.262
(<r²>)^1/2	17.125

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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