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	hartrees
Energy at 0K	-430.879734
Energy at 298.15K
HF Energy	-430.879734
Nuclear repulsion energy	341.635824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3203	3203	0.00	306.85	0.13	0.24
2	A_g	1640	1640	0.00	5.44	0.75	0.86
3	A_g	1263	1263	0.00	30.75	0.06	0.11
4	A_g	1159	1159	0.00	8.37	0.55	0.71
5	A_g	859	859	0.00	40.45	0.05	0.09
6	A_g	448	448	0.00	5.62	0.31	0.48
7	A_u	969	969	0.00	0.00	0.00	0.00
8	A_u	427	427	0.00	0.00	0.00	0.00
9	B_1g	817	817	0.00	0.40	0.75	0.86
10	B_1u	3186	3186	6.23	0.00	0.00	0.00
11	B_1u	1534	1534	227.30	0.00	0.00	0.00
12	B_1u	1199	1199	221.51	0.00	0.00	0.00
13	B_1u	990	990	17.04	0.00	0.00	0.00
14	B_1u	726	726	52.51	0.00	0.00	0.00
15	B_2g	944	944	0.00	0.01	0.75	0.86
16	B_2g	671	671	0.00	1.09	0.75	0.86
17	B_2g	374	374	0.00	2.76	0.75	0.86
18	B_2u	3203	3203	1.13	0.00	0.00	0.00
19	B_2u	1443	1443	0.66	0.00	0.00	0.00
20	B_2u	1346	1346	0.00	0.00	0.00	0.00
21	B_2u	1103	1103	10.40	0.00	0.00	0.00
22	B_2u	345	345	4.37	0.00	0.00	0.00
23	B_3g	3190	3190	0.00	123.32	0.75	0.86
24	B_3g	1647	1647	0.00	8.25	0.75	0.86
25	B_3g	1306	1306	0.00	1.34	0.75	0.86
26	B_3g	636	636	0.00	5.61	0.75	0.86
27	B_3g	438	438	0.00	0.03	0.75	0.86
28	B_3u	855	855	73.42	0.00	0.00	0.00
29	B_3u	513	513	17.96	0.00	0.00	0.00
30	B_3u	158	158	1.64	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.214	0.696
C4	-1.214	0.696
C5	-1.214	-0.696
C6	1.214	-0.696
F7	0.000	2.715
F8	0.000	-2.715
H9	2.139	1.257
H10	-2.139	1.257
H11	-2.139	-1.257
H12	2.139	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7271	1.3852	1.3852	2.3906	2.3906	1.3512	4.0783	2.1415	2.1415	3.3825	3.3825
C2	2.7271		2.3906	2.3906	1.3852	1.3852	4.0783	1.3512	3.3825	3.3825	2.1415	2.1415
C3	1.3852	2.3906		2.4275	2.7983	1.3920	2.3555	3.6202	1.0819	3.3992	3.8799	2.1609
C4	1.3852	2.3906	2.4275		1.3920	2.7983	2.3555	3.6202	3.3992	1.0819	2.1609	3.8799
C5	2.3906	1.3852	2.7983	1.3920		2.4275	3.6202	2.3555	3.8799	2.1609	1.0819	3.3992
C6	2.3906	1.3852	1.3920	2.7983	2.4275		3.6202	2.3555	2.1609	3.8799	3.3992	1.0819
F7	1.3512	4.0783	2.3555	2.3555	3.6202	3.6202		5.4294	2.5884	2.5884	4.5109	4.5109
F8	4.0783	1.3512	3.6202	3.6202	2.3555	2.3555	5.4294		4.5109	4.5109	2.5884	2.5884
H9	2.1415	3.3825	1.0819	3.3992	3.8799	2.1609	2.5884	4.5109		4.2777	4.9616	2.5138
H10	2.1415	3.3825	3.3992	1.0819	2.1609	3.8799	2.5884	4.5109	4.2777		2.5138	4.9616
H11	3.3825	2.1415	3.8799	2.1609	1.0819	3.3992	4.5109	2.5884	4.9616	2.5138		4.2777
H12	3.3825	2.1415	2.1609	3.8799	3.3992	1.0819	4.5109	2.5884	2.5138	4.9616	4.2777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.811	C1	C3	H9	119.957
C1	C4	C5	118.811	C1	C4	H10	119.957
C2	C5	C4	118.811	C2	C5	H11	119.957
C2	C6	C3	118.811	C2	C6	H12	119.957
C3	C1	C4	122.378	C3	C1	F7	118.811
C3	C6	H12	121.232	C4	C1	F7	118.811
C4	C5	H11	121.232	C5	C2	C6	122.378
C5	C2	F8	118.811	C5	C4	H10	121.232
C6	C2	F8	118.811	C6	C3	H9	121.232

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.139
2	C	0.139
3	C	0.140
4	C	0.140
5	C	0.140
6	C	0.140
7	F	-0.580
8	F	-0.580
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080

<r²>	254.721
(<r²>)^1/2	15.960

All results from a given calculation for C6H4F2 (1,4-difluorobenzene)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)