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	hartrees
Energy at 0K	-529.916343
Energy at 298.15K	-529.920270
HF Energy	-529.916343
Nuclear repulsion energy	435.032608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3110	1.11
2	A₁	3222	3089	4.48
3	A₁	1692	1622	0.39
4	A₁	1579	1514	226.88
5	A₁	1351	1295	72.25
6	A₁	1275	1222	29.09
7	A₁	1090	1044	11.08
8	A₁	837	802	14.21
9	A₁	711	682	23.64
10	A₁	483	463	0.09
11	A₁	301	288	1.64
12	A₂	887	851	0.00
13	A₂	589	565	0.00
14	A₂	256	245	0.00
15	B₁	954	915	0.84
16	B₁	778	745	78.67
17	B₁	691	662	5.38
18	B₁	549	526	0.15
19	B₁	311	298	0.01
20	B₁	154	148	0.18
21	B₂	3238	3104	2.59
22	B₂	1692	1622	80.06
23	B₂	1538	1474	92.52
24	B₂	1370	1314	0.22
25	B₂	1283	1230	42.91
26	B₂	1183	1134	3.22
27	B₂	1054	1011	138.80
28	B₂	581	557	2.65
29	B₂	505	484	1.47
30	B₂	264	253	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.719
C2	1.193	0.016
C3	-1.193	0.016
C4	1.205	-1.365
C5	-1.205	-1.365
C6	0.000	-2.051
F7	0.000	2.046
F8	2.332	0.704
F9	-2.332	0.704
H10	2.157	-1.879
H11	-2.157	-1.879
H12	0.000	-3.133

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3851	1.3851	2.4076	2.4076	2.7695	1.3267	2.3317	2.3317	3.3767	3.3767	3.8513
C2	1.3851		2.3868	1.3811	2.7679	2.3863	2.3546	1.3300	3.5915	2.1259	3.8489	3.3669
C3	1.3851	2.3868		2.7679	1.3811	2.3863	2.3546	3.5915	1.3300	3.8489	2.1259	3.3669
C4	2.4076	1.3811	2.7679		2.4107	1.3866	3.6175	2.3557	4.0977	1.0813	3.4010	2.1391
C5	2.4076	2.7679	1.3811	2.4107		1.3866	3.6175	4.0977	2.3557	3.4010	1.0813	2.1391
C6	2.7695	2.3863	2.3863	1.3866	1.3866		4.0963	3.6088	3.6088	2.1633	2.1633	1.0818
F7	1.3267	2.3546	2.3546	3.6175	3.6175	4.0963		2.6901	2.6901	4.4784	4.4784	5.1780
F8	2.3317	1.3300	3.5915	2.3557	4.0977	3.6088	2.6901		4.6633	2.5892	5.1785	4.4892
F9	2.3317	3.5915	1.3300	4.0977	2.3557	3.6088	2.6901	4.6633		5.1785	2.5892	4.4892
H10	3.3767	2.1259	3.8489	1.0813	3.4010	2.1633	4.4784	2.5892	5.1785		4.3131	2.4942
H11	3.3767	3.8489	2.1259	3.4010	1.0813	2.1633	4.4784	5.1785	2.5892	4.3131		2.4942
H12	3.8513	3.3669	3.3669	2.1391	2.1391	1.0818	5.1780	4.4892	4.4892	2.4942	2.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.998	C1	C2	F8	118.347
C1	C3	C5	120.998	C1	C3	F9	118.347
C2	C1	C3	118.994	C2	C1	F7	120.503
C2	C4	C6	119.130	C2	C4	H10	118.889
C3	C1	F7	120.503	C3	C5	C6	119.130
C3	C5	H11	118.889	C4	C2	F8	120.655
C4	C6	C5	120.749	C4	C6	H12	119.626
C5	C3	F9	120.655	C5	C6	H12	119.626
C6	C4	H10	121.980	C6	C5	H11	121.980

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

using model chemistry: B1B95/6-311G*

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	0.174
2	C	0.253
3	C	0.253
4	C	-0.278
5	C	-0.278
6	C	-0.199
7	F	-0.197
8	F	-0.211
9	F	-0.211
10	H	0.236
11	H	0.236
12	H	0.224

<r²>	285.923
(<r²>)^1/2	16.909

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

using model chemistry: B1B95/6-311G*

States and conformations

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