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	hartrees
Energy at 0K	-430.755910
Energy at 298.15K
HF Energy	-430.755910
Nuclear repulsion energy	341.438213

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	3215	3102	0.00	285.32	0.16	0.27
2	A_g	1649	1591	0.00	6.38	0.69	0.82
3	A_g	1297	1251	0.00	15.05	0.15	0.26
4	A_g	1156	1115	0.00	9.04	0.68	0.81
5	A_g	864	833	0.00	34.14	0.08	0.15
6	A_g	447	431	0.00	4.38	0.41	0.58
7	A_u	945	912	0.00	0.00	0.00	0.00
8	A_u	429	414	0.00	0.00	0.00	0.00
9	B_1g	823	794	0.00	3.31	0.75	0.86
10	B_1u	3199	3087	9.18	0.00	0.00	0.00
11	B_1u	1541	1487	235.61	0.00	0.00	0.00
12	B_1u	1246	1203	160.74	0.00	0.00	0.00
13	B_1u	1017	981	1.36	0.00	0.00	0.00
14	B_1u	749	722	47.92	0.00	0.00	0.00
15	B_2g	941	908	0.00	1.67	0.75	0.86
16	B_2g	704	680	0.00	0.08	0.75	0.86
17	B_2g	382	369	0.00	3.63	0.75	0.86
18	B_2u	3214	3101	3.78	0.00	0.00	0.00
19	B_2u	1437	1386	0.33	0.00	0.00	0.00
20	B_2u	1348	1301	0.57	0.00	0.00	0.00
21	B_2u	1097	1059	11.89	0.00	0.00	0.00
22	B_2u	342	330	3.48	0.00	0.00	0.00
23	B_3g	3201	3089	0.00	129.77	0.75	0.86
24	B_3g	1642	1584	0.00	5.99	0.75	0.86
25	B_3g	1285	1240	0.00	2.64	0.75	0.86
26	B_3g	636	614	0.00	6.83	0.75	0.86
27	B_3g	432	417	0.00	0.06	0.75	0.86
28	B_3u	852	823	64.96	0.00	0.00	0.00
29	B_3u	521	503	10.36	0.00	0.00	0.00
30	B_3u	161	155	1.14	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.215	0.697
C4	-1.215	0.697
C5	-1.215	-0.697
C6	1.215	-0.697
F7	0.000	2.714
F8	0.000	-2.714
H9	2.141	1.260
H10	-2.141	1.260
H11	-2.141	-1.260
H12	2.141	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7442	1.3899	1.3899	2.3993	2.3993	1.3420	4.0862	2.1441	2.1441	3.3927	3.3927
C2	2.7442		2.3993	2.3993	1.3899	1.3899	4.0862	1.3420	3.3927	3.3927	2.1441	2.1441
C3	1.3899	2.3993		2.4297	2.8011	1.3938	2.3548	3.6209	1.0838	3.4029	3.8847	2.1646
C4	1.3899	2.3993	2.4297		1.3938	2.8011	2.3548	3.6209	3.4029	1.0838	2.1646	3.8847
C5	2.3993	1.3899	2.8011	1.3938		2.4297	3.6209	2.3548	3.8847	2.1646	1.0838	3.4029
C6	2.3993	1.3899	1.3938	2.8011	2.4297		3.6209	2.3548	2.1646	3.8847	3.4029	1.0838
F7	1.3420	4.0862	2.3548	2.3548	3.6209	3.6209		5.4282	2.5885	2.5885	4.5138	4.5138
F8	4.0862	1.3420	3.6209	3.6209	2.3548	2.3548	5.4282		4.5138	4.5138	2.5885	2.5885
H9	2.1441	3.3927	1.0838	3.4029	3.8847	2.1646	2.5885	4.5138		4.2824	4.9683	2.5191
H10	2.1441	3.3927	3.4029	1.0838	2.1646	3.8847	2.5885	4.5138	4.2824		2.5191	4.9683
H11	3.3927	2.1441	3.8847	2.1646	1.0838	3.4029	4.5138	2.5885	4.9683	2.5191		4.2824
H12	3.3927	2.1441	2.1646	3.8847	3.4029	1.0838	4.5138	2.5885	2.5191	4.9683	4.2824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.066	C1	C3	H9	119.660
C1	C4	C5	119.066	C1	C4	H10	119.660
C2	C5	C4	119.066	C2	C5	H11	119.660
C2	C6	C3	119.066	C2	C6	H12	119.660
C3	C1	C4	121.869	C3	C1	F7	119.066
C3	C6	H12	121.274	C4	C1	F7	119.066
C4	C5	H11	121.274	C5	C2	C6	121.869
C5	C2	F8	119.066	C5	C4	H10	121.274
C6	C2	F8	119.066	C6	C3	H9	121.274

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.338
2	C	0.338
3	C	-0.260
4	C	-0.260
5	C	-0.260
6	C	-0.260
7	F	-0.109
8	F	-0.109
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145

<r²>	254.086
(<r²>)^1/2	15.940

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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