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	hartrees
Energy at 0K	-430.711995
Energy at 298.15K
HF Energy	-430.711995
Nuclear repulsion energy	342.201498

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	3222	3107	0.00	287.90	0.15	0.26
2	A_g	1665	1605	0.00	5.96	0.70	0.82
3	A_g	1286	1240	0.00	24.63	0.06	0.12
4	A_g	1164	1122	0.00	6.83	0.60	0.75
5	A_g	873	842	0.00	36.03	0.06	0.12
6	A_g	458	442	0.00	5.51	0.43	0.60
7	A_u	928	895	0.00	0.00	0.00	0.00
8	A_u	423	408	0.00	0.00	0.00	0.00
9	B_1g	802	774	0.00	0.03	0.75	0.86
10	B_1u	3209	3094	3.56	0.00	0.00	0.00
11	B_1u	1547	1492	268.42	0.00	0.00	0.00
12	B_1u	1235	1191	194.44	0.00	0.00	0.00
13	B_1u	1029	992	3.04	0.00	0.00	0.00
14	B_1u	753	726	64.86	0.00	0.00	0.00
15	B_2g	872	841	0.00	0.16	0.75	0.86
16	B_2g	585	565	0.00	1.65	0.75	0.86
17	B_2g	346	334	0.00	2.01	0.75	0.86
18	B_2u	3222	3107	0.02	0.00	0.00	0.00
19	B_2u	1452	1400	1.02	0.00	0.00	0.00
20	B_2u	1351	1302	0.01	0.00	0.00	0.00
21	B_2u	1112	1072	13.25	0.00	0.00	0.00
22	B_2u	352	340	4.64	0.00	0.00	0.00
23	B_3g	3211	3096	0.00	115.61	0.75	0.86
24	B_3g	1661	1602	0.00	8.78	0.75	0.86
25	B_3g	1304	1258	0.00	1.28	0.75	0.86
26	B_3g	648	625	0.00	7.67	0.75	0.86
27	B_3g	452	436	0.00	0.07	0.75	0.86
28	B_3u	840	810	83.38	0.00	0.00	0.00
29	B_3u	514	496	18.36	0.00	0.00	0.00
30	B_3u	158	152	1.68	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.211	0.694
C4	-1.211	0.694
C5	-1.211	-0.694
C6	1.211	-0.694
F7	0.000	2.711
F8	0.000	-2.711
H9	2.136	1.256
H10	-2.136	1.256
H11	-2.136	-1.256
H12	2.136	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7284	1.3835	1.3835	2.3882	2.3882	1.3464	4.0749	2.1392	2.1392	3.3808	3.3808
C2	2.7284		2.3882	2.3882	1.3835	1.3835	4.0749	1.3464	3.3808	3.3808	2.1392	2.1392
C3	1.3835	2.3882		2.4212	2.7913	1.3889	2.3517	3.6139	1.0828	3.3939	3.8739	2.1590
C4	1.3835	2.3882	2.4212		1.3889	2.7913	2.3517	3.6139	3.3939	1.0828	2.1590	3.8739
C5	2.3882	1.3835	2.7913	1.3889		2.4212	3.6139	2.3517	3.8739	2.1590	1.0828	3.3939
C6	2.3882	1.3835	1.3889	2.7913	2.4212		3.6139	2.3517	2.1590	3.8739	3.3939	1.0828
F7	1.3464	4.0749	2.3517	2.3517	3.6139	3.6139		5.4213	2.5847	2.5847	4.5053	4.5053
F8	4.0749	1.3464	3.6139	3.6139	2.3517	2.3517	5.4213		4.5053	4.5053	2.5847	2.5847
H9	2.1392	3.3808	1.0828	3.3939	3.8739	2.1590	2.5847	4.5053		4.2730	4.9566	2.5118
H10	2.1392	3.3808	3.3939	1.0828	2.1590	3.8739	2.5847	4.5053	4.2730		2.5118	4.9566
H11	3.3808	2.1392	3.8739	2.1590	1.0828	3.3939	4.5053	2.5847	4.9566	2.5118		4.2730
H12	3.3808	2.1392	2.1590	3.8739	3.3939	1.0828	4.5053	2.5847	2.5118	4.9566	4.2730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.953	C1	C3	H9	119.813
C1	C4	C5	118.953	C1	C4	H10	119.813
C2	C5	C4	118.953	C2	C5	H11	119.813
C2	C6	C3	118.953	C2	C6	H12	119.813
C3	C1	C4	122.094	C3	C1	F7	118.953
C3	C6	H12	121.234	C4	C1	F7	118.953
C4	C5	H11	121.234	C5	C2	C6	122.094
C5	C2	F8	118.953	C5	C4	H10	121.234
C6	C2	F8	118.953	C6	C3	H9	121.234

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

using model chemistry: B3PW91/TZVP

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	0.246
2	C	0.246
3	C	-0.177
4	C	-0.177
5	C	-0.177
6	C	-0.177
7	F	-0.185
8	F	-0.185
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147

<r²>	254.025
(<r²>)^1/2	15.938

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

using model chemistry: B3PW91/TZVP

States and conformations

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