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	hartrees
Energy at 0K	-430.774467
Energy at 298.15K
HF Energy	-430.774467
Nuclear repulsion energy	339.861698

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	3218	3123	0.00	306.41	0.13	0.23
2	A_g	1644	1596	0.00	5.06	0.75	0.86
3	A_g	1256	1219	0.00	34.47	0.06	0.12
4	A_g	1150	1116	0.00	8.50	0.58	0.73
5	A_g	860	834	0.00	40.10	0.05	0.10
6	A_g	452	438	0.00	5.86	0.31	0.47
7	A_u	953	925	0.00	0.00	0.00	0.00
8	A_u	434	421	0.00	0.00	0.00	0.00
9	B_1g	805	781	0.00	0.44	0.75	0.86
10	B_1u	3204	3109	4.15	0.00	0.00	0.00
11	B_1u	1522	1477	240.98	0.00	0.00	0.00
12	B_1u	1201	1166	197.28	0.00	0.00	0.00
13	B_1u	1016	986	5.36	0.00	0.00	0.00
14	B_1u	734	713	69.62	0.00	0.00	0.00
15	B_2g	938	910	0.00	0.00	0.75	0.86
16	B_2g	711	690	0.00	0.90	0.75	0.86
17	B_2g	371	360	0.00	3.05	0.75	0.86
18	B_2u	3217	3122	0.21	0.00	0.00	0.00
19	B_2u	1434	1392	0.50	0.00	0.00	0.00
20	B_2u	1349	1309	0.03	0.00	0.00	0.00
21	B_2u	1098	1065	10.64	0.00	0.00	0.00
22	B_2u	343	333	4.59	0.00	0.00	0.00
23	B_3g	3206	3111	0.00	121.66	0.75	0.86
24	B_3g	1655	1606	0.00	9.44	0.75	0.86
25	B_3g	1284	1246	0.00	1.33	0.75	0.86
26	B_3g	642	623	0.00	5.34	0.75	0.86
27	B_3g	442	429	0.00	0.07	0.75	0.86
28	B_3u	849	823	76.37	0.00	0.00	0.00
29	B_3u	511	496	19.51	0.00	0.00	0.00
30	B_3u	158	153	1.85	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.220	0.699
C4	-1.220	0.699
C5	-1.220	-0.699
C6	1.220	-0.699
F7	0.000	2.729
F8	0.000	-2.729
H9	2.150	1.265
H10	-2.150	1.265
H11	-2.150	-1.265
H12	2.150	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7362	1.3911	1.3911	2.4004	2.4004	1.3614	4.0976	2.1527	2.1527	3.3993	3.3993
C2	2.7362		2.4004	2.4004	1.3911	1.3911	4.0976	1.3614	3.3993	3.3993	2.1527	2.1527
C3	1.3911	2.4004		2.4394	2.8119	1.3986	2.3684	3.6393	1.0888	3.4170	3.9005	2.1733
C4	1.3911	2.4004	2.4394		1.3986	2.8119	2.3684	3.6393	3.4170	1.0888	2.1733	3.9005
C5	2.4004	1.3911	2.8119	1.3986		2.4394	3.6393	2.3684	3.9005	2.1733	1.0888	3.4170
C6	2.4004	1.3911	1.3986	2.8119	2.4394		3.6393	2.3684	2.1733	3.9005	3.4170	1.0888
F7	1.3614	4.0976	2.3684	2.3684	3.6393	3.6393		5.4590	2.6017	2.6017	4.5363	4.5363
F8	4.0976	1.3614	3.6393	3.6393	2.3684	2.3684	5.4590		4.5363	4.5363	2.6017	2.6017
H9	2.1527	3.3993	1.0888	3.4170	3.9005	2.1733	2.6017	4.5363		4.3004	4.9892	2.5296
H10	2.1527	3.3993	3.4170	1.0888	2.1733	3.9005	2.6017	4.5363	4.3004		2.5296	4.9892
H11	3.3993	2.1527	3.9005	2.1733	1.0888	3.4170	4.5363	2.6017	4.9892	2.5296		4.3004
H12	3.3993	2.1527	2.1733	3.9005	3.4170	1.0888	4.5363	2.6017	2.5296	4.9892	4.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.738	C1	C3	H9	119.973
C1	C4	C5	118.738	C1	C4	H10	119.973
C2	C5	C4	118.738	C2	C5	H11	119.973
C2	C6	C3	118.738	C2	C6	H12	119.973
C3	C1	C4	122.525	C3	C1	F7	118.738
C3	C6	H12	121.289	C4	C1	F7	118.738
C4	C5	H11	121.289	C5	C2	C6	122.525
C5	C2	F8	118.738	C5	C4	H10	121.289
C6	C2	F8	118.738	C6	C3	H9	121.289

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.148
2	C	0.148
3	C	0.901
4	C	0.901
5	C	0.901
6	C	0.901
7	F	-0.581
8	F	-0.581
9	H	-0.685
10	H	-0.685
11	H	-0.685
12	H	-0.685

<r²>	257.467
(<r²>)^1/2	16.046

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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