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	hartrees
Energy at 0K	-530.080523
Energy at 298.15K	-530.084430
HF Energy	-530.080523
Nuclear repulsion energy	432.506696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3105	1.86
2	A₁	3192	3084	4.90
3	A₁	1657	1601	0.79
4	A₁	1548	1496	196.02
5	A₁	1327	1282	86.86
6	A₁	1250	1207	25.85
7	A₁	1082	1046	12.23
8	A₁	837	809	13.19
9	A₁	699	675	25.49
10	A₁	484	468	0.10
11	A₁	303	293	1.44
12	A₂	881	852	0.00
13	A₂	583	563	0.00
14	A₂	255	246	0.00
15	B₁	947	915	0.83
16	B₁	774	747	75.72
17	B₁	687	664	5.87
18	B₁	549	530	0.11
19	B₁	307	297	0.01
20	B₁	153	148	0.19
21	B₂	3207	3099	3.56
22	B₂	1654	1598	71.43
23	B₂	1517	1465	82.99
24	B₂	1337	1292	0.35
25	B₂	1271	1228	42.49
26	B₂	1182	1142	2.45
27	B₂	1034	999	142.81
28	B₂	581	561	3.24
29	B₂	506	489	1.75
30	B₂	274	265	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.200	0.016
C3	-1.200	0.016
C4	1.211	-1.372
C5	-1.211	-1.372
C6	0.000	-2.062
F7	0.000	2.058
F8	2.347	0.706
F9	-2.347	0.706
H10	2.164	-1.888
H11	-2.164	-1.888
H12	0.000	-3.146

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3932	1.3932	2.4203	2.4203	2.7851	1.3350	2.3474	2.3474	3.3916	3.3916	3.8691
C2	1.3932		2.4009	1.3884	2.7827	2.3998	2.3688	1.3382	3.6141	2.1343	3.8659	3.3822
C3	1.3932	2.4009		2.7827	1.3884	2.3998	2.3688	3.6141	1.3382	3.8659	2.1343	3.3822
C4	2.4203	1.3884	2.7827		2.4223	1.3937	3.6380	2.3682	4.1207	1.0835	3.4142	2.1477
C5	2.4203	2.7827	1.3884	2.4223		1.3937	3.6380	4.1207	2.3682	3.4142	1.0835	2.1477
C6	2.7851	2.3998	2.3998	1.3937	1.3937		4.1201	3.6289	3.6289	2.1708	2.1708	1.0840
F7	1.3350	2.3688	2.3688	3.6380	3.6380	4.1201		2.7091	2.7091	4.5009	4.5009	5.2041
F8	2.3474	1.3382	3.6141	2.3682	4.1207	3.6289	2.7091		4.6946	2.6005	5.2038	4.5104
F9	2.3474	3.6141	1.3382	4.1207	2.3682	3.6289	2.7091	4.6946		5.2038	2.6005	4.5104
H10	3.3916	2.1343	3.8659	1.0835	3.4142	2.1708	4.5009	2.6005	5.2038		4.3277	2.5027
H11	3.3916	3.8659	2.1343	3.4142	1.0835	2.1708	4.5009	5.2038	2.6005	4.3277		2.5027
H12	3.8691	3.3822	3.3822	2.1477	2.1477	1.0840	5.2041	4.5104	4.5104	2.5027	2.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.943	C1	C2	F8	118.485
C1	C3	C5	120.943	C1	C3	F9	118.485
C2	C1	C3	119.000	C2	C1	F7	120.500
C2	C4	C6	119.214	C2	C4	H10	118.890
C3	C1	F7	120.500	C3	C5	C6	119.214
C3	C5	H11	118.890	C4	C2	F8	120.572
C4	C6	C5	120.687	C4	C6	H12	119.657
C5	C3	F9	120.572	C5	C6	H12	119.657
C6	C4	H10	121.897	C6	C5	H11	121.897

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

using model chemistry: B3LYP/6-311G*

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	0.177
2	C	0.254
3	C	0.254
4	C	-0.265
5	C	-0.265
6	C	-0.188
7	F	-0.199
8	F	-0.214
9	F	-0.214
10	H	0.223
11	H	0.223
12	H	0.214

<r²>	289.212
(<r²>)^1/2	17.006

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

using model chemistry: B3LYP/6-311G*

States and conformations

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