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	hartrees
Energy at 0K	-82.820444
Energy at 298.15K
HF Energy	-82.820444
Nuclear repulsion energy	173.171299

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	3447	3107	0.00	254.63	0.28	0.44
2	A_g	1806	1628	0.00	5.34	0.50	0.67
3	A_g	1334	1203	0.00	18.36	0.16	0.28
4	A_g	1271	1146	0.00	7.63	0.71	0.83
5	A_g	902	813	0.00	44.69	0.12	0.22
6	A_g	474	427	0.00	8.02	0.51	0.67
7	A_u	1120	1010	0.00	0.00	0.00	0.00
8	A_u	472	425	0.00	0.00	0.00	0.00
9	B_1g	961	866	0.00	10.19	0.75	0.86
10	B_1u	3422	3084	7.78	0.00	0.75	0.86
11	B_1u	1666	1502	219.21	0.00	0.00	0.00
12	B_1u	1300	1172	162.19	0.00	0.00	0.00
13	B_1u	1111	1002	13.43	0.00	0.00	0.00
14	B_1u	769	693	64.90	0.00	0.00	0.00
15	B_2g	1092	985	0.00	8.42	0.75	0.86
16	B_2g	762	687	0.00	0.17	0.75	0.86
17	B_2g	403	363	0.00	5.31	0.75	0.86
18	B_2u	3446	3106	7.98	0.00	0.28	0.44
19	B_2u	1557	1403	0.01	0.00	0.56	0.72
20	B_2u	1359	1225	0.37	0.00	0.64	0.78
21	B_2u	1195	1077	11.70	0.00	0.00	0.00
22	B_2u	353	319	11.95	0.00	0.00	0.00
23	B_3g	3425	3087	0.00	89.56	0.75	0.86
24	B_3g	1809	1630	0.00	22.92	0.75	0.86
25	B_3g	1435	1293	0.00	0.23	0.75	0.86
26	B_3g	688	620	0.00	11.66	0.75	0.86
27	B_3g	460	415	0.00	0.08	0.75	0.86
28	B_3u	976	880	122.14	0.00	0.00	0.00
29	B_3u	562	507	17.49	0.00	0.00	0.00
30	B_3u	176	158	6.09	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.232	0.704
C4	-1.232	0.704
C5	-1.232	-0.704
C6	1.232	-0.704
F7	0.000	2.750
F8	0.000	-2.750
H9	2.148	1.266
H10	-2.148	1.266
H11	-2.148	-1.266
H12	2.148	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7359	1.3995	1.3995	2.4109	2.4109	1.3821	4.1181	2.1505	2.1505	3.3989	3.3989
C2	2.7359		2.4109	2.4109	1.3995	1.3995	4.1181	1.3821	3.3989	3.3989	2.1505	2.1505
C3	1.3995	2.4109		2.4644	2.8386	1.4087	2.3882	3.6676	1.0745	3.4267	3.9127	2.1729
C4	1.3995	2.4109	2.4644		1.4087	2.8386	2.3882	3.6676	3.4267	1.0745	2.1729	3.9127
C5	2.4109	1.3995	2.8386	1.4087		2.4644	3.6676	2.3882	3.9127	2.1729	1.0745	3.4267
C6	2.4109	1.3995	1.4087	2.8386	2.4644		3.6676	2.3882	2.1729	3.9127	3.4267	1.0745
F7	1.3821	4.1181	2.3882	2.3882	3.6676	3.6676		5.5002	2.6109	2.6109	4.5545	4.5545
F8	4.1181	1.3821	3.6676	3.6676	2.3882	2.3882	5.5002		4.5545	4.5545	2.6109	2.6109
H9	2.1505	3.3989	1.0745	3.4267	3.9127	2.1729	2.6109	4.5545		4.2962	4.9869	2.5321
H10	2.1505	3.3989	3.4267	1.0745	2.1729	3.9127	2.6109	4.5545	4.2962		2.5321	4.9869
H11	3.3989	2.1505	3.9127	2.1729	1.0745	3.4267	4.5545	2.6109	4.9869	2.5321		4.2962
H12	3.3989	2.1505	2.1729	3.9127	3.4267	1.0745	4.5545	2.6109	2.5321	4.9869	4.2962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.306	C1	C3	H9	120.174
C1	C4	C5	118.306	C1	C4	H10	120.174
C2	C5	C4	118.306	C2	C5	H11	120.174
C2	C6	C3	118.306	C2	C6	H12	120.174
C3	C1	C4	123.388	C3	C1	F7	118.306
C3	C6	H12	121.520	C4	C1	F7	118.306
C4	C5	H11	121.520	C5	C2	C6	123.388
C5	C2	F8	118.306	C5	C4	H10	121.520
C6	C2	F8	118.306	C6	C3	H9	121.520

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

using model chemistry: HF/CEP-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	0.075
2	C	0.075
3	C	-0.185
4	C	-0.185
5	C	-0.185
6	C	-0.185
7	F	-0.280
8	F	-0.280
9	H	0.287
10	H	0.287
11	H	0.287
12	H	0.287

<r²>	207.760
(<r²>)^1/2	14.414

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

using model chemistry: HF/CEP-31G

States and conformations

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