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	hartrees
Energy at 0K	-430.480688
Energy at 298.15K
HF Energy	-430.480688
Nuclear repulsion energy	339.619303

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	3288	3135	0.00	257.97	0.15	0.26
2	A_g	1703	1624	0.00	6.63	0.74	0.85
3	A_g	1305	1244	0.00	15.28	0.16	0.28
4	A_g	1197	1142	0.00	8.85	0.66	0.80
5	A_g	878	837	0.00	30.97	0.11	0.20
6	A_g	457	436	0.00	5.38	0.45	0.62
7	A_u	1003	956	0.00	0.00	0.00	0.00
8	A_u	447	426	0.00	0.00	0.00	0.00
9	B_1g	849	810	0.00	4.50	0.75	0.86
10	B_1u	3271	3119	3.18	0.00	0.00	0.00
11	B_1u	1585	1512	190.59	0.00	0.00	0.00
12	B_1u	1256	1198	111.05	0.00	0.00	0.00
13	B_1u	1053	1005	4.99	0.00	0.00	0.00
14	B_1u	745	710	47.33	0.00	0.00	0.00
15	B_2g	977	932	0.00	2.02	0.75	0.86
16	B_2g	709	677	0.00	0.01	0.75	0.86
17	B_2g	380	363	0.00	3.56	0.75	0.86
18	B_2u	3286	3134	0.23	0.00	0.00	0.00
19	B_2u	1477	1408	0.11	0.00	0.00	0.00
20	B_2u	1405	1340	0.04	0.00	0.00	0.00
21	B_2u	1139	1087	12.01	0.00	0.00	0.00
22	B_2u	334	319	7.14	0.00	0.00	0.00
23	B_3g	3273	3121	0.00	114.91	0.75	0.86
24	B_3g	1700	1622	0.00	9.98	0.75	0.86
25	B_3g	1340	1278	0.00	1.64	0.75	0.86
26	B_3g	657	626	0.00	7.82	0.75	0.86
27	B_3g	436	416	0.00	0.42	0.75	0.86
28	B_3u	871	831	113.92	0.00	0.00	0.00
29	B_3u	520	496	12.44	0.00	0.00	0.00
30	B_3u	162	154	3.49	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.361
C3	1.216	0.696
C4	-1.216	0.696
C5	-1.216	-0.696
C6	1.216	-0.696
F7	0.000	2.744
F8	0.000	-2.744
H9	2.137	1.259
H10	-2.137	1.259
H11	-2.137	-1.259
H12	2.137	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7229	1.3857	1.3857	2.3898	2.3898	1.3828	4.1057	2.1399	2.1399	3.3817	3.3817
C2	2.7229		2.3898	2.3898	1.3857	1.3857	4.1057	1.3828	3.3817	3.3817	2.1399	2.1399
C3	1.3857	2.3898		2.4311	2.8015	1.3923	2.3816	3.6488	1.0802	3.4000	3.8815	2.1617
C4	1.3857	2.3898	2.4311		1.3923	2.8015	2.3816	3.6488	3.4000	1.0802	2.1617	3.8815
C5	2.3898	1.3857	2.8015	1.3923		2.4311	3.6488	2.3816	3.8815	2.1617	1.0802	3.4000
C6	2.3898	1.3857	1.3923	2.8015	2.4311		3.6488	2.3816	2.1617	3.8815	3.4000	1.0802
F7	1.3828	4.1057	2.3816	2.3816	3.6488	3.6488		5.4885	2.6028	2.6028	4.5382	4.5382
F8	4.1057	1.3828	3.6488	3.6488	2.3816	2.3816	5.4885		4.5382	4.5382	2.6028	2.6028
H9	2.1399	3.3817	1.0802	3.4000	3.8815	2.1617	2.6028	4.5382		4.2750	4.9615	2.5182
H10	2.1399	3.3817	3.4000	1.0802	2.1617	3.8815	2.6028	4.5382	4.2750		2.5182	4.9615
H11	3.3817	2.1399	3.8815	2.1617	1.0802	3.4000	4.5382	2.6028	4.9615	2.5182		4.2750
H12	3.3817	2.1399	2.1617	3.8815	3.4000	1.0802	4.5382	2.6028	2.5182	4.9615	4.2750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.693	C1	C3	H9	119.897
C1	C4	C5	118.693	C1	C4	H10	119.897
C2	C5	C4	118.693	C2	C5	H11	119.897
C2	C6	C3	118.693	C2	C6	H12	119.897
C3	C1	C4	122.613	C3	C1	F7	118.693
C3	C6	H12	121.410	C4	C1	F7	118.693
C4	C5	H11	121.410	C5	C2	C6	122.613
C5	C2	F8	118.693	C5	C4	H10	121.410
C6	C2	F8	118.693	C6	C3	H9	121.410

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

using model chemistry: B1B95/6-31G

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	0.288
2	C	0.288
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	F	-0.341
8	F	-0.341
9	H	0.195
10	H	0.195
11	H	0.195
12	H	0.195

<r²>	257.666
(<r²>)^1/2	16.052

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

using model chemistry: B1B95/6-31G

States and conformations

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