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	hartrees
Energy at 0K	-529.776231
Energy at 298.15K	-529.780153
HF Energy	-529.776231
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3103	0.63
2	A₁	3248	3081	4.51
3	A₁	1704	1616	0.37
4	A₁	1595	1513	207.62
5	A₁	1369	1298	56.59
6	A₁	1296	1230	31.38
7	A₁	1103	1046	10.66
8	A₁	847	803	11.93
9	A₁	715	678	21.11
10	A₁	488	463	0.05
11	A₁	307	291	1.35
12	A₂	894	848	0.00
13	A₂	583	553	0.00
14	A₂	258	245	0.00
15	B₁	970	920	1.11
16	B₁	777	737	73.36
17	B₁	663	629	0.62
18	B₁	548	520	0.20
19	B₁	310	294	0.03
20	B₁	156	148	0.18
21	B₂	3266	3098	1.65
22	B₂	1704	1616	80.63
23	B₂	1549	1469	85.22
24	B₂	1351	1281	0.84
25	B₂	1297	1230	39.81
26	B₂	1198	1136	3.54
27	B₂	1065	1010	117.49
28	B₂	586	556	2.67
29	B₂	511	484	1.35
30	B₂	273	259	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.199	0.017
C3	-1.199	0.017
C4	1.211	-1.371
C5	-1.211	-1.371
C6	0.000	-2.059
F7	0.000	2.054
F8	2.341	0.705
F9	-2.341	0.705
H10	2.164	-1.888
H11	-2.164	-1.888
H12	0.000	-3.144

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3919	1.3919	2.4198	2.4198	2.7827	1.3306	2.3409	2.3409	3.3922	3.3922	3.8679
C2	1.3919		2.3982	1.3880	2.7814	2.3973	2.3642	1.3330	3.6061	2.1357	3.8655	3.3808
C3	1.3919	2.3982		2.7814	1.3880	2.3973	2.3642	3.6061	1.3330	3.8655	2.1357	3.3808
C4	2.4198	1.3880	2.7814		2.4225	1.3929	3.6333	2.3633	4.1142	1.0844	3.4150	2.1473
C5	2.4198	2.7814	1.3880	2.4225		1.3929	3.6333	4.1142	2.3633	3.4150	1.0844	2.1473
C6	2.7827	2.3973	2.3973	1.3929	1.3929		4.1133	3.6219	3.6219	2.1711	2.1711	1.0852
F7	1.3306	2.3642	2.3642	3.6333	3.6333	4.1133		2.7020	2.7020	4.4976	4.4976	5.1985
F8	2.3409	1.3330	3.6061	2.3633	4.1142	3.6219	2.7020		4.6816	2.5990	5.1982	4.5049
F9	2.3409	3.6061	1.3330	4.1142	2.3633	3.6219	2.7020	4.6816		5.1982	2.5990	4.5049
H10	3.3922	2.1357	3.8655	1.0844	3.4150	2.1711	4.4976	2.5990	5.1982		4.3288	2.5024
H11	3.3922	3.8655	2.1357	3.4150	1.0844	2.1711	4.4976	5.1982	2.5990	4.3288		2.5024
H12	3.8679	3.3808	3.3808	2.1473	2.1473	1.0852	5.1985	4.5049	4.5049	2.5024	2.5024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.022	C1	C2	F8	118.409
C1	C3	C5	121.022	C1	C3	F9	118.409
C2	C1	C3	118.960	C2	C1	F7	120.520
C2	C4	C6	119.091	C2	C4	H10	118.985
C3	C1	F7	120.520	C3	C5	C6	119.091
C3	C5	H11	118.985	C4	C2	F8	120.569
C4	C6	C5	120.814	C4	C6	H12	119.593
C5	C3	F9	120.569	C5	C6	H12	119.593
C6	C4	H10	121.924	C6	C5	H11	121.924

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

using model chemistry: wB97X-D/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	0.247
2	C	0.335
3	C	0.335
4	C	-0.247
5	C	-0.247
6	C	-0.166
7	F	-0.274
8	F	-0.285
9	F	-0.285
10	H	0.199
11	H	0.199
12	H	0.189

<r²>	287.245
(<r²>)^1/2	16.948

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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