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	hartrees
Energy at 0K	-430.626081
Energy at 298.15K
HF Energy	-430.112042
Nuclear repulsion energy	342.201896

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	3235	3102	0.00	292.63	0.13	0.22
2	A_g	1651	1583	0.00	4.83	0.75	0.86
3	A_g	1273	1221	0.00	32.01	0.06	0.12
4	A_g	1160	1113	0.00	8.04	0.57	0.73
5	A_g	867	832	0.00	40.63	0.05	0.09
6	A_g	455	436	0.00	5.65	0.29	0.45
7	A_u	965	926	0.00	0.00	0.11	0.20
8	A_u	433	415	0.00	0.00	0.13	0.22
9	B_1g	823	789	0.00	0.58	0.75	0.86
10	B_1u	3217	3085	3.48	0.00	0.65	0.79
11	B_1u	1542	1479	243.06	0.00	0.00	0.00
12	B_1u	1229	1179	202.61	0.00	0.56	0.72
13	B_1u	1033	991	1.63	0.00	0.00	0.00
14	B_1u	750	719	65.93	0.00	0.73	0.84
15	B_2g	946	908	0.00	0.02	0.75	0.86
16	B_2g	707	678	0.00	1.11	0.75	0.86
17	B_2g	377	362	0.00	3.05	0.75	0.86
18	B_2u	3232	3100	0.07	0.00	0.54	0.70
19	B_2u	1445	1386	0.47	0.00	0.47	0.64
20	B_2u	1358	1302	0.00	0.00	0.48	0.65
21	B_2u	1106	1060	10.77	0.00	0.52	0.68
22	B_2u	348	334	4.40	0.00	0.51	0.67
23	B_3g	3217	3086	0.00	112.90	0.75	0.86
24	B_3g	1655	1588	0.00	8.73	0.75	0.86
25	B_3g	1291	1239	0.00	1.37	0.75	0.86
26	B_3g	645	618	0.00	5.01	0.75	0.86
27	B_3g	446	427	0.00	0.04	0.75	0.86
28	B_3u	864	829	74.18	0.00	0.75	0.86
29	B_3u	524	502	18.86	0.00	0.75	0.86
30	B_3u	160	154	1.75	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
F7	0.000	2.712
F8	0.000	-2.712
H9	2.132	1.256
H10	-2.132	1.256
H11	-2.132	-1.256
H12	2.132	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7236	1.3826	1.3826	2.3867	2.3867	1.3499	4.0735	2.1346	2.1346	3.3759	3.3759
C2	2.7236		2.3867	2.3867	1.3826	1.3826	4.0735	1.3499	3.3759	3.3759	2.1346	2.1346
C3	1.3826	2.3867		2.4221	2.7925	1.3897	2.3525	3.6154	1.0782	3.3897	3.8704	2.1570
C4	1.3826	2.3867	2.4221		1.3897	2.7925	2.3525	3.6154	3.3897	1.0782	2.1570	3.8704
C5	2.3867	1.3826	2.7925	1.3897		2.4221	3.6154	2.3525	3.8704	2.1570	1.0782	3.3897
C6	2.3867	1.3826	1.3897	2.7925	2.4221		3.6154	2.3525	2.1570	3.8704	3.3897	1.0782
F7	1.3499	4.0735	2.3525	2.3525	3.6154	3.6154		5.4234	2.5817	2.5817	4.5039	4.5039
F8	4.0735	1.3499	3.6154	3.6154	2.3525	2.3525	5.4234		4.5039	4.5039	2.5817	2.5817
H9	2.1346	3.3759	1.0782	3.3897	3.8704	2.1570	2.5817	4.5039		4.2638	4.9485	2.5114
H10	2.1346	3.3759	3.3897	1.0782	2.1570	3.8704	2.5817	4.5039	4.2638		2.5114	4.9485
H11	3.3759	2.1346	3.8704	2.1570	1.0782	3.3897	4.5039	2.5817	4.9485	2.5114		4.2638
H12	3.3759	2.1346	2.1570	3.8704	3.3897	1.0782	4.5039	2.5817	2.5114	4.9485	4.2638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.844	C1	C3	H9	119.812
C1	C4	C5	118.844	C1	C4	H10	119.812
C2	C5	C4	118.844	C2	C5	H11	119.812
C2	C6	C3	118.844	C2	C6	H12	119.812
C3	C1	C4	122.313	C3	C1	F7	118.844
C3	C6	H12	121.344	C4	C1	F7	118.844
C4	C5	H11	121.344	C5	C2	C6	122.313
C5	C2	F8	118.844	C5	C4	H10	121.344
C6	C2	F8	118.844	C6	C3	H9	121.344

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	0.649
2	C	0.649
3	C	-0.564
4	C	-0.564
5	C	-0.564
6	C	-0.564
7	F	-0.451
8	F	-0.451
9	H	0.465
10	H	0.465
11	H	0.465
12	H	0.465

<r²>	254.374
(<r²>)^1/2	15.949

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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