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	hartrees
Energy at 0K	-430.875540
Energy at 298.15K
HF Energy	-430.875540
Nuclear repulsion energy	342.012626

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	3205	3099	0.00	291.87	0.13	0.24
2	A_g	1644	1590	0.00	5.47	0.75	0.86
3	A_g	1266	1224	0.00	31.65	0.06	0.11
4	A_g	1163	1124	0.00	7.80	0.58	0.73
5	A_g	866	838	0.00	39.56	0.05	0.09
6	A_g	456	441	0.00	5.70	0.31	0.48
7	A_u	974	942	0.00	0.00	0.00	0.00
8	A_u	435	420	0.00	0.00	0.00	0.00
9	B_1g	819	792	0.00	0.60	0.75	0.86
10	B_1u	3189	3084	4.64	0.00	0.00	0.00
11	B_1u	1537	1487	231.52	0.00	0.00	0.00
12	B_1u	1202	1163	218.39	0.00	0.00	0.00
13	B_1u	994	962	16.72	0.00	0.00	0.00
14	B_1u	730	706	54.29	0.00	0.00	0.00
15	B_2g	953	921	0.00	0.01	0.75	0.86
16	B_2g	691	668	0.00	1.17	0.75	0.86
17	B_2g	377	364	0.00	2.92	0.75	0.86
18	B_2u	3204	3099	0.24	0.00	0.00	0.00
19	B_2u	1446	1398	0.69	0.00	0.00	0.00
20	B_2u	1328	1284	0.02	0.00	0.00	0.00
21	B_2u	1108	1072	10.76	0.00	0.00	0.00
22	B_2u	350	339	4.48	0.00	0.00	0.00
23	B_3g	3193	3088	0.00	115.97	0.75	0.86
24	B_3g	1649	1594	0.00	9.03	0.75	0.86
25	B_3g	1309	1266	0.00	1.20	0.75	0.86
26	B_3g	646	624	0.00	5.55	0.75	0.86
27	B_3g	451	436	0.00	0.03	0.75	0.86
28	B_3u	862	834	74.44	0.00	0.00	0.00
29	B_3u	519	502	18.60	0.00	0.00	0.00
30	B_3u	160	154	1.81	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.212	0.695
C4	-1.212	0.695
C5	-1.212	-0.695
C6	1.212	-0.695
F7	0.000	2.713
F8	0.000	-2.713
H9	2.135	1.256
H10	-2.135	1.256
H11	-2.135	-1.256
H12	2.135	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7263	1.3835	1.3835	2.3885	2.3885	1.3495	4.0758	2.1379	2.1379	3.3793	3.3793
C2	2.7263		2.3885	2.3885	1.3835	1.3835	4.0758	1.3495	3.3793	3.3793	2.1379	2.1379
C3	1.3835	2.3885		2.4232	2.7938	1.3905	2.3533	3.6169	1.0805	3.3935	3.8741	2.1588
C4	1.3835	2.3885	2.4232		1.3905	2.7938	2.3533	3.6169	3.3935	1.0805	2.1588	3.8741
C5	2.3885	1.3835	2.7938	1.3905		2.4232	3.6169	2.3533	3.8741	2.1588	1.0805	3.3935
C6	2.3885	1.3835	1.3905	2.7938	2.4232		3.6169	2.3533	2.1588	3.8741	3.3935	1.0805
F7	1.3495	4.0758	2.3533	2.3533	3.6169	3.6169		5.4254	2.5847	2.5847	4.5067	4.5067
F8	4.0758	1.3495	3.6169	3.6169	2.3533	2.3533	5.4254		4.5067	4.5067	2.5847	2.5847
H9	2.1379	3.3793	1.0805	3.3935	3.8741	2.1588	2.5847	4.5067		4.2704	4.9545	2.5121
H10	2.1379	3.3793	3.3935	1.0805	2.1588	3.8741	2.5847	4.5067	4.2704		2.5121	4.9545
H11	3.3793	2.1379	3.8741	2.1588	1.0805	3.3935	4.5067	2.5847	4.9545	2.5121		4.2704
H12	3.3793	2.1379	2.1588	3.8741	3.3935	1.0805	4.5067	2.5847	2.5121	4.9545	4.2704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.867	C1	C3	H9	119.867
C1	C4	C5	118.867	C1	C4	H10	119.867
C2	C5	C4	118.867	C2	C5	H11	119.867
C2	C6	C3	118.867	C2	C6	H12	119.867
C3	C1	C4	122.266	C3	C1	F7	118.867
C3	C6	H12	121.266	C4	C1	F7	118.867
C4	C5	H11	121.266	C5	C2	C6	122.266
C5	C2	F8	118.867	C5	C4	H10	121.266
C6	C2	F8	118.867	C6	C3	H9	121.266

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.112
2	C	0.112
3	C	0.067
4	C	0.067
5	C	0.067
6	C	0.067
7	F	-0.546
8	F	-0.546
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150

<r²>	254.587
(<r²>)^1/2	15.956

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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