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	hartrees
Energy at 0K	-530.145710
Energy at 298.15K	-530.149387
HF Energy	-530.145710
Nuclear repulsion energy	432.877707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3106	0.07
2	A₁	3198	3087	3.21
3	A₁	1650	1593	0.31
4	A₁	1544	1490	198.23
5	A₁	1325	1279	97.21
6	A₁	1250	1207	26.37
7	A₁	1085	1047	12.14
8	A₁	841	812	12.87
9	A₁	700	676	25.85
10	A₁	487	470	0.15
11	A₁	308	298	1.47
12	A₂	863	833	0.00
13	A₂	572	552	0.00
14	A₂	249	241	0.00
15	B₁	900	869	0.02
16	B₁	758	732	74.90
17	B₁	596	575	0.20
18	B₁	366	354	0.36
19	B₁	291	281	0.09
20	B₁	138	133	0.13
21	B₂	3212	3100	0.46
22	B₂	1647	1590	77.38
23	B₂	1514	1462	87.11
24	B₂	1329	1283	0.47
25	B₂	1272	1228	43.06
26	B₂	1185	1144	3.07
27	B₂	1034	998	150.38
28	B₂	585	565	3.14
29	B₂	510	493	2.15
30	B₂	282	272	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.199	0.016
C3	-1.199	0.016
C4	1.210	-1.371
C5	-1.210	-1.371
C6	0.000	-2.058
F7	0.000	2.057
F8	2.346	0.704
F9	-2.346	0.704
H10	2.160	-1.887
H11	-2.160	-1.887
H12	0.000	-3.140

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3918	1.3918	2.4179	2.4179	2.7808	1.3344	2.3463	2.3463	3.3880	3.3880	3.8627
C2	1.3918		2.3976	1.3863	2.7792	2.3952	2.3674	1.3381	3.6112	2.1320	3.8606	3.3756
C3	1.3918	2.3976		2.7792	1.3863	2.3952	2.3674	3.6112	1.3381	3.8606	2.1320	3.3756
C4	2.4179	1.3863	2.7792		2.4200	1.3916	3.6350	2.3654	4.1171	1.0816	3.4096	2.1435
C5	2.4179	2.7792	1.3863	2.4200		1.3916	3.6350	4.1171	2.3654	3.4096	1.0816	2.1435
C6	2.7808	2.3952	2.3952	1.3916	1.3916		4.1151	3.6240	3.6240	2.1670	2.1670	1.0819
F7	1.3344	2.3674	2.3674	3.6350	3.6350	4.1151		2.7084	2.7084	4.4971	4.4971	5.1970
F8	2.3463	1.3381	3.6112	2.3654	4.1171	3.6240	2.7084		4.6924	2.5978	5.1983	4.5034
F9	2.3463	3.6112	1.3381	4.1171	2.3654	3.6240	2.7084	4.6924		5.1983	2.5978	4.5034
H10	3.3880	2.1320	3.8606	1.0816	3.4096	2.1670	4.4971	2.5978	5.1983		4.3206	2.4973
H11	3.3880	3.8606	2.1320	3.4096	1.0816	2.1670	4.4971	5.1983	2.5978	4.3206		2.4973
H12	3.8627	3.3756	3.3756	2.1435	2.1435	1.0819	5.1970	4.5034	4.5034	2.4973	2.4973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.997	C1	C2	F8	118.506
C1	C3	C5	120.997	C1	C3	F9	118.506
C2	C1	C3	118.932	C2	C1	F7	120.534
C2	C4	C6	119.138	C2	C4	H10	118.991
C3	C1	F7	120.534	C3	C5	C6	119.138
C3	C5	H11	118.991	C4	C2	F8	120.497
C4	C6	C5	120.797	C4	C6	H12	119.601
C5	C3	F9	120.497	C5	C6	H12	119.601
C6	C4	H10	121.871	C6	C5	H11	121.871

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

using model chemistry: B3LYP/TZVP

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	0.087
2	C	0.198
3	C	0.198
4	C	-0.166
5	C	-0.166
6	C	-0.068
7	F	-0.162
8	F	-0.175
9	F	-0.175
10	H	0.148
11	H	0.148
12	H	0.134

<r²>	289.213
(<r²>)^1/2	17.006

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

using model chemistry: B3LYP/TZVP

States and conformations

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