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	hartrees
Energy at 0K	-425.095471
Energy at 298.15K
HF Energy	-425.095471
Nuclear repulsion energy	334.490105

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	3474	3474	0.00	157.31	0.18	0.31
2	A_g	1763	1763	0.00	23.73	0.75	0.86
3	A_g	1422	1422	0.00	7.12	0.37	0.54
4	A_g	1230	1230	0.00	10.54	0.68	0.81
5	A_g	888	888	0.00	27.41	0.10	0.18
6	A_g	449	449	0.00	3.38	0.48	0.65
7	A_u	1008	1008	0.00	0.00	0.00	0.00
8	A_u	426	426	0.00	0.00	0.00	0.00
9	B_1g	862	862	0.00	5.94	0.75	0.86
10	B_1u	3455	3455	1.64	0.00	0.00	0.00
11	B_1u	1653	1653	174.59	0.00	0.00	0.00
12	B_1u	1379	1379	44.22	0.00	0.00	0.00
13	B_1u	1051	1051	1.34	0.00	0.00	0.00
14	B_1u	773	773	8.49	0.00	0.00	0.00
15	B_2g	981	981	0.00	2.84	0.75	0.86
16	B_2g	716	716	0.00	0.00	0.75	0.86
17	B_2g	371	371	0.00	1.29	0.75	0.86
18	B_2u	3472	3472	21.99	0.00	0.00	0.00
19	B_2u	1525	1525	0.05	0.00	0.00	0.00
20	B_2u	1315	1315	8.42	0.00	0.00	0.00
21	B_2u	1168	1168	2.33	0.00	0.00	0.00
22	B_2u	335	335	1.10	0.00	0.00	0.00
23	B_3g	3459	3459	0.00	88.02	0.75	0.86
24	B_3g	1669	1669	0.00	4.28	0.75	0.86
25	B_3g	1371	1371	0.00	3.03	0.75	0.86
26	B_3g	659	659	0.00	6.31	0.75	0.86
27	B_3g	431	431	0.00	0.54	0.75	0.86
28	B_3u	844	844	43.28	0.00	0.00	0.00
29	B_3u	516	516	3.15	0.00	0.00	0.00
30	B_3u	155	155	0.05	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.414
C2	0.000	-1.414
C3	1.233	0.701
C4	-1.233	0.701
C5	-1.233	-0.701
C6	1.233	-0.701
F7	0.000	2.786
F8	0.000	-2.786
H9	2.179	1.259
H10	-2.179	1.259
H11	-2.179	-1.259
H12	2.179	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8272	1.4238	1.4238	2.4475	2.4475	1.3722	4.1994	2.1849	2.1849	3.4482	3.4482
C2	2.8272		2.4475	2.4475	1.4238	1.4238	4.1994	1.3722	3.4482	3.4482	2.1849	2.1849
C3	1.4238	2.4475		2.4651	2.8358	1.4018	2.4219	3.6981	1.0989	3.4573	3.9346	2.1762
C4	1.4238	2.4475	2.4651		1.4018	2.8358	2.4219	3.6981	3.4573	1.0989	2.1762	3.9346
C5	2.4475	1.4238	2.8358	1.4018		2.4651	3.6981	2.4219	3.9346	2.1762	1.0989	3.4573
C6	2.4475	1.4238	1.4018	2.8358	2.4651		3.6981	2.4219	2.1762	3.9346	3.4573	1.0989
F7	1.3722	4.1994	2.4219	2.4219	3.6981	3.6981		5.5715	2.6613	2.6613	4.5941	4.5941
F8	4.1994	1.3722	3.6981	3.6981	2.4219	2.4219	5.5715		4.5941	4.5941	2.6613	2.6613
H9	2.1849	3.4482	1.0989	3.4573	3.9346	2.1762	2.6613	4.5941		4.3589	5.0334	2.5170
H10	2.1849	3.4482	3.4573	1.0989	2.1762	3.9346	2.6613	4.5941	4.3589		2.5170	5.0334
H11	3.4482	2.1849	3.9346	2.1762	1.0989	3.4573	4.5941	2.6613	5.0334	2.5170		4.3589
H12	3.4482	2.1849	2.1762	3.9346	3.4573	1.0989	4.5941	2.6613	2.5170	5.0334	4.3589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	120.038	C1	C3	H9	119.469
C1	C4	C5	120.038	C1	C4	H10	119.469
C2	C5	C4	120.038	C2	C5	H11	119.469
C2	C6	C3	120.038	C2	C6	H12	119.469
C3	C1	C4	119.925	C3	C1	F7	120.038
C3	C6	H12	120.494	C4	C1	F7	120.038
C4	C5	H11	120.494	C5	C2	C6	119.925
C5	C2	F8	120.038	C5	C4	H10	120.494
C6	C2	F8	120.038	C6	C3	H9	120.494

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

using model chemistry: TPSSh/STO-3G

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	0.082
2	C	0.082
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.094
7	F	-0.056
8	F	-0.056
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081

<r²>	262.038
(<r²>)^1/2	16.188

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

using model chemistry: TPSSh/STO-3G

States and conformations

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