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	hartrees
Energy at 0K	-529.771899
Energy at 298.15K	-529.775847
HF Energy	-529.771899
Nuclear repulsion energy	434.311043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3105	0.35
2	A₁	3207	3084	3.39
3	A₁	1666	1602	0.02
4	A₁	1570	1509	221.32
5	A₁	1350	1298	48.05
6	A₁	1277	1227	27.81
7	A₁	1082	1041	9.12
8	A₁	836	804	10.60
9	A₁	710	683	17.39
10	A₁	482	463	0.06
11	A₁	304	292	1.25
12	A₂	888	853	0.00
13	A₂	592	569	0.00
14	A₂	257	247	0.00
15	B₁	951	914	0.85
16	B₁	780	750	57.23
17	B₁	690	664	2.57
18	B₁	554	532	0.15
19	B₁	314	302	0.00
20	B₁	155	149	0.13
21	B₂	3223	3099	1.40
22	B₂	1665	1601	77.94
23	B₂	1521	1462	87.84
24	B₂	1361	1309	0.30
25	B₂	1275	1225	41.92
26	B₂	1170	1125	1.51
27	B₂	1055	1015	104.82
28	B₂	580	558	2.17
29	B₂	506	486	1.22
30	B₂	269	259	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	1.199	0.018
C3	-1.199	0.018
C4	1.210	-1.369
C5	-1.210	-1.369
C6	0.000	-2.056
F7	0.000	2.049
F8	2.335	0.704
F9	-2.335	0.704
H10	2.163	-1.885
H11	-2.163	-1.885
H12	0.000	-3.141

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3919	1.3919	2.4180	2.4180	2.7807	1.3243	2.3353	2.3353	3.3895	3.3895	3.8653
C2	1.3919		2.3982	1.3867	2.7797	2.3956	2.3586	1.3270	3.6002	2.1330	3.8632	3.3785
C3	1.3919	2.3982		2.7797	1.3867	2.3956	2.3586	3.6002	1.3270	3.8632	2.1330	3.3785
C4	2.4180	1.3867	2.7797		2.4200	1.3915	3.6256	2.3581	4.1064	1.0838	3.4123	2.1456
C5	2.4180	2.7797	1.3867	2.4200		1.3915	3.6256	4.1064	2.3581	3.4123	1.0838	2.1456
C6	2.7807	2.3956	2.3956	1.3915	1.3915		4.1050	3.6150	3.6150	2.1698	2.1698	1.0846
F7	1.3243	2.3586	2.3586	3.6256	3.6256	4.1050		2.6951	2.6951	4.4893	4.4893	5.1896
F8	2.3353	1.3270	3.6002	2.3581	4.1064	3.6150	2.6951		4.6704	2.5942	5.1898	4.4979
F9	2.3353	3.6002	1.3270	4.1064	2.3581	3.6150	2.6951	4.6704		5.1898	2.5942	4.4979
H10	3.3895	2.1330	3.8632	1.0838	3.4123	2.1698	4.4893	2.5942	5.1898		4.3261	2.5011
H11	3.3895	3.8632	2.1330	3.4123	1.0838	2.1698	4.4893	5.1898	2.5942	4.3261		2.5011
H12	3.8653	3.3785	3.3785	2.1456	2.1456	1.0846	5.1896	4.4979	4.4979	2.5011	2.5011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.966	C1	C2	F8	118.372
C1	C3	C5	120.966	C1	C3	F9	118.372
C2	C1	C3	118.967	C2	C1	F7	120.517
C2	C4	C6	119.145	C2	C4	H10	118.888
C3	C1	F7	120.517	C3	C5	C6	119.145
C3	C5	H11	118.888	C4	C2	F8	120.662
C4	C6	C5	120.810	C4	C6	H12	119.595
C5	C3	F9	120.662	C5	C6	H12	119.595
C6	C4	H10	121.967	C6	C5	H11	121.967

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.033
2	C	0.210
3	C	0.210
4	C	-0.290
5	C	-0.290
6	C	-0.123
7	F	-0.056
8	F	-0.074
9	F	-0.074
10	H	0.153
11	H	0.153
12	H	0.147

<r²>	286.162
(<r²>)^1/2	16.916

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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