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	hartrees
Energy at 0K	-422.810036
Energy at 298.15K
HF Energy	-422.810036
Nuclear repulsion energy	340.189652

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	3744	3057	0.00	145.65	0.18	0.31
2	A_g	1969	1607	0.00	22.17	0.75	0.85
3	A_g	1566	1279	0.00	9.03	0.33	0.50
4	A_g	1336	1091	0.00	11.43	0.71	0.83
5	A_g	990	808	0.00	24.96	0.10	0.19
6	A_g	495	404	0.00	2.87	0.47	0.64
7	A_u	1175	959	0.00	0.00	0.00	0.00
8	A_u	485	396	0.00	0.00	0.00	0.00
9	B_1g	1008	823	0.00	6.10	0.75	0.86
10	B_1u	3720	3038	5.41	0.00	0.00	0.00
11	B_1u	1840	1503	150.75	0.00	0.00	0.00
12	B_1u	1516	1238	25.57	0.00	0.75	0.86
13	B_1u	1163	950	0.30	0.00	0.00	0.00
14	B_1u	844	689	5.77	0.00	0.00	0.00
15	B_2g	1143	933	0.00	2.92	0.75	0.86
16	B_2g	841	687	0.00	0.02	0.75	0.86
17	B_2g	425	347	0.00	1.68	0.75	0.86
18	B_2u	3742	3055	35.79	0.00	0.00	0.00
19	B_2u	1663	1358	0.42	0.00	0.00	0.00
20	B_2u	1279	1044	0.03	0.00	0.00	0.00
21	B_2u	1145	935	13.02	0.00	0.00	0.00
22	B_2u	365	298	4.15	0.00	0.00	0.00
23	B_3g	3729	3045	0.00	82.66	0.75	0.86
24	B_3g	1880	1535	0.00	9.69	0.75	0.86
25	B_3g	1499	1224	0.00	2.54	0.75	0.86
26	B_3g	730	596	0.00	5.67	0.75	0.86
27	B_3g	472	385	0.00	0.43	0.75	0.86
28	B_3u	989	807	42.43	0.00	0.00	0.00
29	B_3u	596	487	0.18	0.00	0.00	0.00
30	B_3u	180	147	1.42	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.210	0.691
C4	-1.210	0.691
C5	-1.210	-0.691
C6	1.210	-0.691
F7	0.000	2.741
F8	0.000	-2.741
H9	2.140	1.244
H10	-2.140	1.244
H11	-2.140	-1.244
H12	2.140	-1.244

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7696	1.3942	1.3942	2.4028	2.4028	1.3565	4.1261	2.1445	2.1445	3.3899	3.3899
C2	2.7696		2.4028	2.4028	1.3942	1.3942	4.1261	1.3565	3.3899	3.3899	2.1445	2.1445
C3	1.3942	2.4028		2.4191	2.7864	1.3827	2.3802	3.6395	1.0823	3.3948	3.8685	2.1476
C4	1.3942	2.4028	2.4191		1.3827	2.7864	2.3802	3.6395	3.3948	1.0823	2.1476	3.8685
C5	2.4028	1.3942	2.7864	1.3827		2.4191	3.6395	2.3802	3.8685	2.1476	1.0823	3.3948
C6	2.4028	1.3942	1.3827	2.7864	2.4191		3.6395	2.3802	2.1476	3.8685	3.3948	1.0823
F7	1.3565	4.1261	2.3802	2.3802	3.6395	3.6395		5.4826	2.6115	2.6115	4.5237	4.5237
F8	4.1261	1.3565	3.6395	3.6395	2.3802	2.3802	5.4826		4.5237	4.5237	2.6115	2.6115
H9	2.1445	3.3899	1.0823	3.3948	3.8685	2.1476	2.6115	4.5237		4.2798	4.9508	2.4886
H10	2.1445	3.3899	3.3948	1.0823	2.1476	3.8685	2.6115	4.5237	4.2798		2.4886	4.9508
H11	3.3899	2.1445	3.8685	2.1476	1.0823	3.3948	4.5237	2.6115	4.9508	2.4886		4.2798
H12	3.3899	2.1445	2.1476	3.8685	3.3948	1.0823	4.5237	2.6115	2.4886	4.9508	4.2798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.826	C1	C3	H9	119.449
C1	C4	C5	119.826	C1	C4	H10	119.449
C2	C5	C4	119.826	C2	C5	H11	119.449
C2	C6	C3	119.826	C2	C6	H12	119.449
C3	C1	C4	120.347	C3	C1	F7	119.826
C3	C6	H12	120.725	C4	C1	F7	119.826
C4	C5	H11	120.725	C5	C2	C6	120.347
C5	C2	F8	119.826	C5	C4	H10	120.725
C6	C2	F8	119.826	C6	C3	H9	120.725

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

using model chemistry: HF/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	0.134
2	C	0.134
3	C	-0.078
4	C	-0.078
5	C	-0.078
6	C	-0.078
7	F	-0.133
8	F	-0.133
9	H	0.078
10	H	0.078
11	H	0.078
12	H	0.078

<r²>	255.082
(<r²>)^1/2	15.971

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

using model chemistry: HF/STO-3G

States and conformations

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