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	hartrees
Energy at 0K	-527.443974
Energy at 298.15K	-527.448456
HF Energy	-527.443974
Nuclear repulsion energy	438.370572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3368	3047	0.83
2	A₁	3343	3024	4.02
3	A₁	1802	1630	0.03
4	A₁	1691	1530	260.69
5	A₁	1446	1308	83.14
6	A₁	1371	1240	44.89
7	A₁	1156	1046	9.85
8	A₁	902	816	12.74
9	A₁	755	683	26.59
10	A₁	523	474	0.08
11	A₁	334	302	1.93
12	A₂	1003	907	0.00
13	A₂	655	592	0.00
14	A₂	282	255	0.00
15	B₁	1105	1000	1.79
16	B₁	893	807	51.71
17	B₁	811	734	33.39
18	B₁	605	547	0.05
19	B₁	342	310	0.01
20	B₁	171	155	0.26
21	B₂	3361	3040	2.25
22	B₂	1800	1628	113.32
23	B₂	1643	1486	99.91
24	B₂	1384	1252	54.65
25	B₂	1302	1178	3.44
26	B₂	1188	1075	6.52
27	B₂	1127	1019	139.58
28	B₂	632	571	4.68
29	B₂	548	495	2.27
30	B₂	304	275	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	1.186	0.019
C3	-1.186	0.019
C4	1.201	-1.355
C5	-1.201	-1.355
C6	0.000	-2.037
F7	0.000	2.030
F8	2.312	0.696
F9	-2.312	0.696
H10	2.142	-1.867
H11	-2.142	-1.867
H12	0.000	-3.109

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3765	1.3765	2.3964	2.3964	2.7554	1.3111	2.3119	2.3119	3.3575	3.3575	3.8272
C2	1.3765		2.3711	1.3744	2.7539	2.3733	2.3340	1.3138	3.5622	2.1147	3.8249	3.3449
C3	1.3765	2.3711		2.7539	1.3744	2.3733	2.3340	3.5622	1.3138	3.8249	2.1147	3.3449
C4	2.3964	1.3744	2.7539		2.4019	1.3810	3.5916	2.3323	4.0676	1.0713	3.3820	2.1253
C5	2.3964	2.7539	1.3744	2.4019		1.3810	3.5916	4.0676	2.3323	3.3820	1.0713	2.1253
C6	2.7554	2.3733	2.3733	1.3810	1.3810		4.0665	3.5793	3.5793	2.1489	2.1489	1.0718
F7	1.3111	2.3340	2.3340	3.5916	3.5916	4.0665		2.6691	2.6691	4.4465	4.4465	5.1383
F8	2.3119	1.3138	3.5622	2.3323	4.0676	3.5793	2.6691		4.6236	2.5681	5.1385	4.4516
F9	2.3119	3.5622	1.3138	4.0676	2.3323	3.5793	2.6691	4.6236		5.1385	2.5681	4.4516
H10	3.3575	2.1147	3.8249	1.0713	3.3820	2.1489	4.4465	2.5681	5.1385		4.2842	2.4760
H11	3.3575	3.8249	2.1147	3.3820	1.0713	2.1489	4.4465	5.1385	2.5681	4.2842		2.4760
H12	3.8272	3.3449	3.3449	2.1253	2.1253	1.0718	5.1383	4.4516	4.4516	2.4760	2.4760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.182	C1	C2	F8	118.470
C1	C3	C5	121.182	C1	C3	F9	118.470
C2	C1	C3	118.924	C2	C1	F7	120.538
C2	C4	C6	118.938	C2	C4	H10	119.176
C3	C1	F7	120.538	C3	C5	C6	118.938
C3	C5	H11	119.176	C4	C2	F8	120.349
C4	C6	C5	120.838	C4	C6	H12	119.581
C5	C3	F9	120.349	C5	C6	H12	119.581
C6	C4	H10	121.887	C6	C5	H11	121.887

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

using model chemistry: HF/daug-cc-pVTZ

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	1.297
2	C	1.702
3	C	1.702
4	C	-1.021
5	C	-1.021
6	C	-0.837
7	F	-1.451
8	F	-1.104
9	F	-1.104
10	H	0.612
11	H	0.612
12	H	0.613

<r²>	282.766
(<r²>)^1/2	16.816

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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