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	hartrees
Energy at 0K	-428.342733
Energy at 298.15K
HF Energy	-428.342733
Nuclear repulsion energy	340.280653

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	3445	3102	0.00	251.70	0.14	0.25
2	A_g	1807	1627	0.00	5.83	0.51	0.67
3	A_g	1341	1207	0.00	18.75	0.15	0.27
4	A_g	1280	1152	0.00	10.27	0.73	0.85
5	A_g	905	815	0.00	40.83	0.12	0.21
6	A_g	484	436	0.00	7.19	0.50	0.66
7	A_u	1106	996	0.00	0.00	0.00	0.00
8	A_u	479	431	0.00	0.00	0.00	0.00
9	B_1g	946	852	0.00	0.17	0.75	0.86
10	B_1u	3426	3085	4.28	0.00	0.75	0.86
11	B_1u	1674	1507	226.33	0.00	0.75	0.86
12	B_1u	1311	1180	157.77	0.00	0.00	0.00
13	B_1u	1119	1008	8.83	0.00	0.00	0.00
14	B_1u	776	699	70.02	0.00	0.00	0.00
15	B_2g	1089	981	0.00	0.51	0.75	0.86
16	B_2g	800	720	0.00	0.01	0.75	0.86
17	B_2g	410	369	0.00	4.30	0.75	0.86
18	B_2u	3443	3100	2.41	0.00	0.14	0.24
19	B_2u	1558	1403	0.00	0.00	0.00	0.00
20	B_2u	1331	1198	0.72	0.00	0.19	0.32
21	B_2u	1203	1083	12.67	0.00	0.00	0.00
22	B_2u	354	319	11.62	0.00	0.00	0.00
23	B_3g	3427	3086	0.00	94.38	0.75	0.86
24	B_3g	1802	1623	0.00	23.15	0.75	0.86
25	B_3g	1443	1300	0.00	0.28	0.75	0.86
26	B_3g	703	633	0.00	10.14	0.75	0.86
27	B_3g	465	419	0.00	0.15	0.75	0.86
28	B_3u	976	879	145.81	0.00	0.00	0.00
29	B_3u	573	516	26.05	0.00	0.00	0.00
30	B_3u	175	158	5.26	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.357
C2	0.000	-1.357
C3	1.217	0.697
C4	-1.217	0.697
C5	-1.217	-0.697
C6	1.217	-0.697
F7	0.000	2.735
F8	0.000	-2.735
H9	2.130	1.256
H10	-2.130	1.256
H11	-2.130	-1.256
H12	2.130	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7140	1.3844	1.3844	2.3876	2.3876	1.3784	4.0925	2.1320	2.1320	3.3708	3.3708
C2	2.7140		2.3876	2.3876	1.3844	1.3844	4.0925	1.3784	3.3708	3.3708	2.1320	2.1320
C3	1.3844	2.3876		2.4340	2.8051	1.3943	2.3740	3.6420	1.0701	3.3929	3.8748	2.1557
C4	1.3844	2.3876	2.4340		1.3943	2.8051	2.3740	3.6420	3.3929	1.0701	2.1557	3.8748
C5	2.3876	1.3844	2.8051	1.3943		2.4340	3.6420	2.3740	3.8748	2.1557	1.0701	3.3929
C6	2.3876	1.3844	1.3943	2.8051	2.4340		3.6420	2.3740	2.1557	3.8748	3.3929	1.0701
F7	1.3784	4.0925	2.3740	2.3740	3.6420	3.6420		5.4709	2.5931	2.5931	4.5240	4.5240
F8	4.0925	1.3784	3.6420	3.6420	2.3740	2.3740	5.4709		4.5240	4.5240	2.5931	2.5931
H9	2.1320	3.3708	1.0701	3.3929	3.8748	2.1557	2.5931	4.5240		4.2592	4.9447	2.5118
H10	2.1320	3.3708	3.3929	1.0701	2.1557	3.8748	2.5931	4.5240	4.2592		2.5118	4.9447
H11	3.3708	2.1320	3.8748	2.1557	1.0701	3.3929	4.5240	2.5931	4.9447	2.5118		4.2592
H12	3.3708	2.1320	2.1557	3.8748	3.3929	1.0701	4.5240	2.5931	2.5118	4.9447	4.2592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.468	C1	C3	H9	120.053
C1	C4	C5	118.468	C1	C4	H10	120.053
C2	C5	C4	118.468	C2	C5	H11	120.053
C2	C6	C3	118.468	C2	C6	H12	120.053
C3	C1	C4	123.064	C3	C1	F7	118.468
C3	C6	H12	121.479	C4	C1	F7	118.468
C4	C5	H11	121.479	C5	C2	C6	123.064
C5	C2	F8	118.468	C5	C4	H10	121.479
C6	C2	F8	118.468	C6	C3	H9	121.479

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

using model chemistry: HF/SDD

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	0.450
2	C	0.450
3	C	-0.308
4	C	-0.308
5	C	-0.308
6	C	-0.308
7	F	-0.355
8	F	-0.355
9	H	0.260
10	H	0.260
11	H	0.260
12	H	0.260

<r²>	258.307
(<r²>)^1/2	16.072

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

using model chemistry: HF/SDD

States and conformations

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