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	hartrees
Energy at 0K	-430.639757
Energy at 298.15K
HF Energy	-430.639757
Nuclear repulsion energy	337.476287

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	3259	3136	0.00	281.03	0.15	0.27
2	A_g	1658	1595	0.00	7.35	0.74	0.85
3	A_g	1269	1221	0.00	15.02	0.16	0.27
4	A_g	1194	1149	0.00	9.30	0.62	0.77
5	A_g	860	827	0.00	32.37	0.11	0.20
6	A_g	450	433	0.00	5.81	0.44	0.61
7	A_u	986	949	0.00	0.00	0.00	0.00
8	A_u	441	424	0.00	0.00	0.00	0.00
9	B_1g	837	805	0.00	4.52	0.75	0.86
10	B_1u	3242	3119	5.92	0.00	0.00	0.00
11	B_1u	1557	1498	163.44	0.00	0.00	0.00
12	B_1u	1235	1188	125.65	0.00	0.00	0.00
13	B_1u	1044	1004	2.87	0.00	0.00	0.00
14	B_1u	730	702	49.06	0.00	0.00	0.00
15	B_2g	960	924	0.00	1.94	0.75	0.86
16	B_2g	692	666	0.00	0.01	0.75	0.86
17	B_2g	373	358	0.00	3.53	0.75	0.86
18	B_2u	3257	3134	2.87	0.00	0.00	0.00
19	B_2u	1454	1399	0.13	0.00	0.00	0.00
20	B_2u	1386	1333	0.03	0.00	0.00	0.00
21	B_2u	1132	1089	11.85	0.00	0.00	0.00
22	B_2u	326	314	6.43	0.00	0.00	0.00
23	B_3g	3243	3120	0.00	126.91	0.75	0.86
24	B_3g	1661	1598	0.00	9.75	0.75	0.86
25	B_3g	1339	1288	0.00	1.62	0.75	0.86
26	B_3g	650	626	0.00	7.73	0.75	0.86
27	B_3g	425	409	0.00	0.56	0.75	0.86
28	B_3u	855	823	109.51	0.00	0.00	0.00
29	B_3u	510	490	12.08	0.00	0.00	0.00
30	B_3u	159	153	3.13	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.224	0.700
C4	-1.224	0.700
C5	-1.224	-0.700
C6	1.224	-0.700
F7	0.000	2.763
F8	0.000	-2.763
H9	2.148	1.263
H10	-2.148	1.263
H11	-2.148	-1.263
H12	2.148	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7359	1.3940	1.3940	2.4032	2.4032	1.3950	4.1310	2.1507	2.1507	3.3966	3.3966
C2	2.7359		2.4032	2.4032	1.3940	1.3940	4.1310	1.3950	3.3966	3.3966	2.1507	2.1507
C3	1.3940	2.4032		2.4475	2.8200	1.4007	2.3984	3.6732	1.0822	3.4185	3.9018	2.1701
C4	1.3940	2.4032	2.4475		1.4007	2.8200	2.3984	3.6732	3.4185	1.0822	2.1701	3.9018
C5	2.4032	1.3940	2.8200	1.4007		2.4475	3.6732	2.3984	3.9018	2.1701	1.0822	3.4185
C6	2.4032	1.3940	1.4007	2.8200	2.4475		3.6732	2.3984	2.1701	3.9018	3.4185	1.0822
F7	1.3950	4.1310	2.3984	2.3984	3.6732	3.6732		5.5260	2.6200	2.6200	4.5633	4.5633
F8	4.1310	1.3950	3.6732	3.6732	2.3984	2.3984	5.5260		4.5633	4.5633	2.6200	2.6200
H9	2.1507	3.3966	1.0822	3.4185	3.9018	2.1701	2.6200	4.5633		4.2963	4.9839	2.5261
H10	2.1507	3.3966	3.4185	1.0822	2.1701	3.9018	2.6200	4.5633	4.2963		2.5261	4.9839
H11	3.3966	2.1507	3.9018	2.1701	1.0822	3.4185	4.5633	2.6200	4.9839	2.5261		4.2963
H12	3.3966	2.1507	2.1701	3.9018	3.4185	1.0822	4.5633	2.6200	2.5261	4.9839	4.2963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.615	C1	C3	H9	120.055
C1	C4	C5	118.615	C1	C4	H10	120.055
C2	C5	C4	118.615	C2	C5	H11	120.055
C2	C6	C3	118.615	C2	C6	H12	120.055
C3	C1	C4	122.769	C3	C1	F7	118.615
C3	C6	H12	121.330	C4	C1	F7	118.615
C4	C5	H11	121.330	C5	C2	C6	122.769
C5	C2	F8	118.615	C5	C4	H10	121.330
C6	C2	F8	118.615	C6	C3	H9	121.330

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

using model chemistry: TPSSh/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	0.291
2	C	0.291
3	C	-0.170
4	C	-0.170
5	C	-0.170
6	C	-0.170
7	F	-0.334
8	F	-0.334
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192

<r²>	260.586
(<r²>)^1/2	16.143

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

using model chemistry: TPSSh/6-31G

States and conformations

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