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	hartrees
Energy at 0K	-428.384937
Energy at 298.15K
HF Energy	-428.384937
Nuclear repulsion energy	338.596452

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	3242	3131	0.00	249.04	0.16	0.28
2	A_g	1655	1598	0.00	7.64	0.69	0.82
3	A_g	1315	1270	0.00	13.65	0.22	0.36
4	A_g	1201	1160	0.00	6.72	0.67	0.81
5	A_g	864	835	0.00	32.37	0.11	0.20
6	A_g	461	445	0.00	5.19	0.43	0.60
7	A_u	1023	988	0.00	0.00	0.00	0.00
8	A_u	455	439	0.00	0.00	0.00	0.00
9	B_1g	859	830	0.00	5.80	0.75	0.86
10	B_1u	3224	3114	5.47	0.00	0.00	0.00
11	B_1u	1571	1517	183.30	0.00	0.00	0.00
12	B_1u	1280	1236	92.16	0.00	0.00	0.00
13	B_1u	1041	1005	0.55	0.00	0.00	0.00
14	B_1u	757	731	34.95	0.00	0.00	0.00
15	B_2g	1014	979	0.00	2.25	0.75	0.86
16	B_2g	760	733	0.00	0.06	0.75	0.86
17	B_2g	399	386	0.00	3.82	0.75	0.86
18	B_2u	3239	3128	1.60	0.00	0.00	0.00
19	B_2u	1443	1393	0.04	0.00	0.00	0.00
20	B_2u	1334	1289	0.30	0.00	0.00	0.00
21	B_2u	1130	1091	13.84	0.00	0.00	0.00
22	B_2u	326	314	3.88	0.00	0.00	0.00
23	B_3g	3226	3115	0.00	118.54	0.75	0.86
24	B_3g	1614	1559	0.00	7.49	0.75	0.86
25	B_3g	1342	1296	0.00	1.43	0.75	0.86
26	B_3g	661	638	0.00	7.46	0.75	0.86
27	B_3g	427	412	0.00	0.44	0.75	0.86
28	B_3u	893	862	127.90	0.00	0.00	0.00
29	B_3u	539	520	18.97	0.00	0.00	0.00
30	B_3u	163	158	1.47	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.212	0.698
C4	-1.212	0.698
C5	-1.212	-0.698
C6	1.212	-0.698
F7	0.000	2.760
F8	0.000	-2.760
H9	2.140	1.255
H10	-2.140	1.255
H11	-2.140	-1.255
H12	2.140	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7699	1.3931	1.3931	2.4096	2.4096	1.3747	4.1446	2.1441	2.1441	3.3982	3.3982
C2	2.7699		2.4096	2.4096	1.3931	1.3931	4.1446	1.3747	3.3982	3.3982	2.1441	2.1441
C3	1.3931	2.4096		2.4236	2.7967	1.3955	2.3917	3.6636	1.0826	3.3979	3.8791	2.1619
C4	1.3931	2.4096	2.4236		1.3955	2.7967	2.3917	3.6636	3.3979	1.0826	2.1619	3.8791
C5	2.4096	1.3931	2.7967	1.3955		2.4236	3.6636	2.3917	3.8791	2.1619	1.0826	3.3979
C6	2.4096	1.3931	1.3955	2.7967	2.4236		3.6636	2.3917	2.1619	3.8791	3.3979	1.0826
F7	1.3747	4.1446	2.3917	2.3917	3.6636	3.6636		5.5193	2.6164	2.6164	4.5492	4.5492
F8	4.1446	1.3747	3.6636	3.6636	2.3917	2.3917	5.5193		4.5492	4.5492	2.6164	2.6164
H9	2.1441	3.3982	1.0826	3.3979	3.8791	2.1619	2.6164	4.5492		4.2803	4.9616	2.5093
H10	2.1441	3.3982	3.3979	1.0826	2.1619	3.8791	2.6164	4.5492	4.2803		2.5093	4.9616
H11	3.3982	2.1441	3.8791	2.1619	1.0826	3.3979	4.5492	2.6164	4.9616	2.5093		4.2803
H12	3.3982	2.1441	2.1619	3.8791	3.3979	1.0826	4.5492	2.6164	2.5093	4.9616	4.2803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.557	C1	C3	H9	119.484
C1	C4	C5	119.557	C1	C4	H10	119.484
C2	C5	C4	119.557	C2	C5	H11	119.484
C2	C6	C3	119.557	C2	C6	H12	119.484
C3	C1	C4	120.886	C3	C1	F7	119.557
C3	C6	H12	120.959	C4	C1	F7	119.557
C4	C5	H11	120.959	C5	C2	C6	120.886
C5	C2	F8	119.557	C5	C4	H10	120.959
C6	C2	F8	119.557	C6	C3	H9	120.959

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

using model chemistry: TPSSh/3-21G*

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	0.285
2	C	0.285
3	C	-0.243
4	C	-0.243
5	C	-0.243
6	C	-0.243
7	F	-0.289
8	F	-0.289
9	H	0.245
10	H	0.245
11	H	0.245
12	H	0.245

<r²>	259.402
(<r²>)^1/2	16.106

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

using model chemistry: TPSSh/3-21G*

States and conformations

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