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	hartrees
Energy at 0K	-82.837214
Energy at 298.15K
HF Energy	-82.837214
Nuclear repulsion energy	173.892202

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	3395	3098	0.00	256.68	0.16	0.27
2	A_g	1784	1628	0.00	4.99	0.60	0.75
3	A_g	1326	1210	0.00	21.44	0.15	0.26
4	A_g	1265	1154	0.00	9.42	0.70	0.82
5	A_g	896	817	0.00	41.99	0.09	0.16
6	A_g	479	437	0.00	7.44	0.42	0.59
7	A_u	1095	999	0.00	0.00	0.00	0.00
8	A_u	474	433	0.00	0.00	0.00	0.00
9	B_1g	937	855	0.00	0.00	0.75	0.86
10	B_1u	3375	3080	4.44	0.00	0.75	0.86
11	B_1u	1655	1510	225.62	0.00	0.75	0.86
12	B_1u	1299	1185	172.83	0.00	0.00	0.00
13	B_1u	1110	1013	7.04	0.00	0.00	0.00
14	B_1u	771	703	68.16	0.00	0.75	0.86
15	B_2g	1054	962	0.00	0.06	0.75	0.86
16	B_2g	752	687	0.00	0.16	0.75	0.86
17	B_2g	400	365	0.00	3.83	0.75	0.86
18	B_2u	3393	3097	3.34	0.00	0.16	0.27
19	B_2u	1542	1407	0.00	0.00	0.60	0.75
20	B_2u	1307	1193	0.89	0.00	0.10	0.17
21	B_2u	1185	1081	10.82	0.00	0.12	0.21
22	B_2u	353	322	11.65	0.00	0.53	0.69
23	B_3g	3377	3081	0.00	102.63	0.75	0.86
24	B_3g	1783	1627	0.00	22.77	0.75	0.86
25	B_3g	1429	1304	0.00	0.52	0.75	0.86
26	B_3g	695	634	0.00	8.83	0.75	0.86
27	B_3g	462	422	0.00	0.18	0.75	0.86
28	B_3u	957	873	132.91	0.00	0.00	0.00
29	B_3u	561	512	18.27	0.00	0.00	0.00
30	B_3u	174	159	5.43	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.361
C3	1.223	0.700
C4	-1.223	0.700
C5	-1.223	-0.700
C6	1.223	-0.700
F7	0.000	2.743
F8	0.000	-2.743
H9	2.137	1.261
H10	-2.137	1.261
H11	-2.137	-1.261
H12	2.137	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7221	1.3905	1.3905	2.3971	2.3971	1.3818	4.1040	2.1396	2.1396	3.3827	3.3827
C2	2.7221		2.3971	2.3971	1.3905	1.3905	4.1040	1.3818	3.3827	3.3827	2.1396	2.1396
C3	1.3905	2.3971		2.4468	2.8193	1.4006	2.3810	3.6541	1.0721	3.4071	3.8911	2.1636
C4	1.3905	2.3971	2.4468		1.4006	2.8193	2.3810	3.6541	3.4071	1.0721	2.1636	3.8911
C5	2.3971	1.3905	2.8193	1.4006		2.4468	3.6541	2.3810	3.8911	2.1636	1.0721	3.4071
C6	2.3971	1.3905	1.4006	2.8193	2.4468		3.6541	2.3810	2.1636	3.8911	3.4071	1.0721
F7	1.3818	4.1040	2.3810	2.3810	3.6541	3.6541		5.4858	2.6009	2.6009	4.5385	4.5385
F8	4.1040	1.3818	3.6541	3.6541	2.3810	2.3810	5.4858		4.5385	4.5385	2.6009	2.6009
H9	2.1396	3.3827	1.0721	3.4071	3.8911	2.1636	2.6009	4.5385		4.2746	4.9630	2.5217
H10	2.1396	3.3827	3.4071	1.0721	2.1636	3.8911	2.6009	4.5385	4.2746		2.5217	4.9630
H11	3.3827	2.1396	3.8911	2.1636	1.0721	3.4071	4.5385	2.6009	4.9630	2.5217		4.2746
H12	3.3827	2.1396	2.1636	3.8911	3.4071	1.0721	4.5385	2.6009	2.5217	4.9630	4.2746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.374	C1	C3	H9	120.102
C1	C4	C5	118.374	C1	C4	H10	120.102
C2	C5	C4	118.374	C2	C5	H11	120.102
C2	C6	C3	118.374	C2	C6	H12	120.102
C3	C1	C4	123.251	C3	C1	F7	118.374
C3	C6	H12	121.524	C4	C1	F7	118.374
C4	C5	H11	121.524	C5	C2	C6	123.251
C5	C2	F8	118.374	C5	C4	H10	121.524
C6	C2	F8	118.374	C6	C3	H9	121.524

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

using model chemistry: HF/CEP-121G

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	0.262
2	C	0.262
3	C	-0.198
4	C	-0.198
5	C	-0.198
6	C	-0.198
7	F	-0.310
8	F	-0.310
9	H	0.221
10	H	0.221
11	H	0.221
12	H	0.221

<r²>	206.306
(<r²>)^1/2	14.363

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

using model chemistry: HF/CEP-121G

States and conformations

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