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	hartrees
Energy at 0K	-430.345188
Energy at 298.15K
HF Energy	-430.345188
Nuclear repulsion energy	339.477083

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	3143	3110	0.00	298.02	0.18	0.30
2	A_g	1615	1598	0.00	6.41	0.62	0.76
3	A_g	1248	1235	0.00	18.57	0.12	0.21
4	A_g	1129	1117	0.00	6.38	0.64	0.78
5	A_g	847	838	0.00	32.96	0.09	0.17
6	A_g	442	438	0.00	5.12	0.45	0.62
7	A_u	899	890	0.00	0.00	0.00	0.00
8	A_u	419	414	0.00	0.00	0.00	0.00
9	B_1g	770	762	0.00	1.11	0.75	0.86
10	B_1u	3128	3096	9.70	0.00	0.00	0.00
11	B_1u	1500	1484	237.44	0.00	0.00	0.00
12	B_1u	1194	1182	170.87	0.00	0.00	0.00
13	B_1u	997	987	2.11	0.00	0.00	0.00
14	B_1u	727	719	59.09	0.00	0.00	0.00
15	B_2g	884	874	0.00	1.08	0.75	0.86
16	B_2g	677	670	0.00	0.30	0.75	0.86
17	B_2g	367	363	0.00	3.66	0.75	0.86
18	B_2u	3142	3109	3.92	0.00	0.00	0.00
19	B_2u	1410	1395	0.73	0.00	0.00	0.00
20	B_2u	1349	1335	0.01	0.00	0.00	0.00
21	B_2u	1078	1067	15.28	0.00	0.00	0.00
22	B_2u	336	333	3.73	0.00	0.00	0.00
23	B_3g	3130	3098	0.00	136.08	0.75	0.86
24	B_3g	1609	1592	0.00	5.95	0.75	0.86
25	B_3g	1259	1246	0.00	2.04	0.75	0.86
26	B_3g	626	620	0.00	7.85	0.75	0.86
27	B_3g	431	427	0.00	0.17	0.75	0.86
28	B_3u	812	804	86.45	0.00	0.00	0.00
29	B_3u	498	493	19.14	0.00	0.00	0.00
30	B_3u	154	152	1.08	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.376
C2	0.000	-1.376
C3	1.219	0.699
C4	-1.219	0.699
C5	-1.219	-0.699
C6	1.219	-0.699
F7	0.000	2.734
F8	0.000	-2.734
H9	2.152	1.266
H10	-2.152	1.266
H11	-2.152	-1.266
H12	2.152	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7528	1.3945	1.3945	2.4072	2.4072	1.3577	4.1106	2.1552	2.1552	3.4081	3.4081
C2	2.7528		2.4072	2.4072	1.3945	1.3945	4.1106	1.3577	3.4081	3.4081	2.1552	2.1552
C3	1.3945	2.4072		2.4382	2.8108	1.3985	2.3721	3.6434	1.0919	3.4188	3.9025	2.1757
C4	1.3945	2.4072	2.4382		1.3985	2.8108	2.3721	3.6434	3.4188	1.0919	2.1757	3.9025
C5	2.4072	1.3945	2.8108	1.3985		2.4382	3.6434	2.3721	3.9025	2.1757	1.0919	3.4188
C6	2.4072	1.3945	1.3985	2.8108	2.4382		3.6434	2.3721	2.1757	3.9025	3.4188	1.0919
F7	1.3577	4.1106	2.3721	2.3721	3.6434	3.6434		5.4683	2.6053	2.6053	4.5425	4.5425
F8	4.1106	1.3577	3.6434	3.6434	2.3721	2.3721	5.4683		4.5425	4.5425	2.6053	2.6053
H9	2.1552	3.4081	1.0919	3.4188	3.9025	2.1757	2.6053	4.5425		4.3047	4.9942	2.5322
H10	2.1552	3.4081	3.4188	1.0919	2.1757	3.9025	2.6053	4.5425	4.3047		2.5322	4.9942
H11	3.4081	2.1552	3.9025	2.1757	1.0919	3.4188	4.5425	2.6053	4.9942	2.5322		4.3047
H12	3.4081	2.1552	2.1757	3.9025	3.4188	1.0919	4.5425	2.6053	2.5322	4.9942	4.3047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.051	C1	C3	H9	119.677
C1	C4	C5	119.051	C1	C4	H10	119.677
C2	C5	C4	119.051	C2	C5	H11	119.677
C2	C6	C3	119.051	C2	C6	H12	119.677
C3	C1	C4	121.899	C3	C1	F7	119.051
C3	C6	H12	121.273	C4	C1	F7	119.051
C4	C5	H11	121.273	C5	C2	C6	121.899
C5	C2	F8	119.051	C5	C4	H10	121.273
C6	C2	F8	119.051	C6	C3	H9	121.273

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

using model chemistry: PBEPBE/6-311G*

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	0.294
2	C	0.294
3	C	-0.257
4	C	-0.257
5	C	-0.257
6	C	-0.257
7	F	-0.205
8	F	-0.205
9	H	0.213
10	H	0.213
11	H	0.213
12	H	0.213

<r²>	257.493
(<r²>)^1/2	16.047

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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