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	hartrees
Energy at 0K	-430.888418
Energy at 298.15K
HF Energy	-430.888418
Nuclear repulsion energy	341.832426

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	3209	3105	0.00	295.29	0.13	0.23
2	A_g	1645	1591	0.00	5.54	0.75	0.86
3	A_g	1264	1223	0.00	32.30	0.06	0.11
4	A_g	1161	1123	0.00	7.94	0.57	0.73
5	A_g	867	839	0.00	40.23	0.05	0.09
6	A_g	457	442	0.00	5.77	0.29	0.45
7	A_u	968	937	0.00	0.00	0.00	0.00
8	A_u	438	424	0.00	0.00	0.00	0.00
9	B_1g	818	791	0.00	0.52	0.75	0.86
10	B_1u	3195	3091	4.45	0.00	0.00	0.00
11	B_1u	1539	1489	236.93	0.00	0.00	0.00
12	B_1u	1224	1184	213.47	0.00	0.00	0.00
13	B_1u	1030	997	1.29	0.00	0.00	0.00
14	B_1u	747	723	69.63	0.00	0.00	0.00
15	B_2g	956	925	0.00	0.00	0.75	0.86
16	B_2g	716	693	0.00	1.07	0.75	0.86
17	B_2g	375	363	0.00	3.14	0.75	0.86
18	B_2u	3208	3104	0.27	0.00	0.00	0.00
19	B_2u	1444	1397	0.51	0.00	0.00	0.00
20	B_2u	1327	1284	0.03	0.00	0.00	0.00
21	B_2u	1107	1071	10.76	0.00	0.00	0.00
22	B_2u	348	337	4.35	0.00	0.00	0.00
23	B_3g	3197	3094	0.00	116.55	0.75	0.86
24	B_3g	1650	1596	0.00	9.22	0.75	0.86
25	B_3g	1308	1265	0.00	1.27	0.75	0.86
26	B_3g	648	627	0.00	5.08	0.75	0.86
27	B_3g	449	435	0.00	0.05	0.75	0.86
28	B_3u	862	834	73.81	0.00	0.00	0.00
29	B_3u	521	504	19.19	0.00	0.00	0.00
30	B_3u	159	154	1.76	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	2.715
F8	0.000	-2.715
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		2.7260	1.3836	1.3836	2.3885	2.3885	1.3523	4.0783	2.1375	2.1375	3.3791	3.3791
C2	2.7260		2.3885	2.3885	1.3836	1.3836	4.0783	1.3523	3.3791	3.3791	2.1375	2.1375
C3	1.3836	2.3885		2.4236	2.7941	1.3904	2.3557	3.6194	1.0802	3.3934	3.8741	2.1588
C4	1.3836	2.3885	2.4236		1.3904	2.7941	2.3557	3.6194	3.3934	1.0802	2.1588	3.8741
C5	2.3885	1.3836	2.7941	1.3904		2.4236	3.6194	2.3557	3.8741	2.1588	1.0802	3.3934
C6	2.3885	1.3836	1.3904	2.7941	2.4236		3.6194	2.3557	2.1588	3.8741	3.3934	1.0802
F7	1.3523	4.0783	2.3557	2.3557	3.6194	3.6194		5.4306	2.5858	2.5858	4.5090	4.5090
F8	4.0783	1.3523	3.6194	3.6194	2.3557	2.3557	5.4306		4.5090	4.5090	2.5858	2.5858
H9	2.1375	3.3791	1.0802	3.3934	3.8741	2.1588	2.5858	4.5090		4.2697	4.9541	2.5125
H10	2.1375	3.3791	3.3934	1.0802	2.1588	3.8741	2.5858	4.5090	4.2697		2.5125	4.9541
H11	3.3791	2.1375	3.8741	2.1588	1.0802	3.3934	4.5090	2.5858	4.9541	2.5125		4.2697
H12	3.3791	2.1375	2.1588	3.8741	3.3934	1.0802	4.5090	2.5858	2.5125	4.9541	4.2697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.858	C1	C3	H9	119.851
C1	C4	C5	118.858	C1	C4	H10	119.851
C2	C5	C4	118.858	C2	C5	H11	119.851
C2	C6	C3	118.858	C2	C6	H12	119.851
C3	C1	C4	122.283	C3	C1	F7	118.858
C3	C6	H12	121.291	C4	C1	F7	118.858
C4	C5	H11	121.291	C5	C2	C6	122.283
C5	C2	F8	118.858	C5	C4	H10	121.291
C6	C2	F8	118.858	C6	C3	H9	121.291

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

using model chemistry: B3LYP/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	0.662
2	C	0.662
3	C	-0.531
4	C	-0.531
5	C	-0.531
6	C	-0.531
7	F	-0.465
8	F	-0.465
9	H	0.433
10	H	0.433
11	H	0.433
12	H	0.433

<r²>	254.840
(<r²>)^1/2	15.964

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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