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	hartrees
Energy at 0K	-430.718015
Energy at 298.15K
HF Energy	-430.718015
Nuclear repulsion energy	342.498531

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	3216	3104	0.00	295.71	0.13	0.23
2	A_g	1661	1603	0.00	5.27	0.75	0.86
3	A_g	1285	1240	0.00	31.24	0.06	0.12
4	A_g	1157	1116	0.00	7.72	0.59	0.74
5	A_g	872	842	0.00	40.31	0.05	0.09
6	A_g	456	440	0.00	5.41	0.30	0.46
7	A_u	961	928	0.00	0.00	0.00	0.00
8	A_u	433	418	0.00	0.00	0.00	0.00
9	B_1g	815	787	0.00	0.39	0.75	0.86
10	B_1u	3202	3090	4.35	0.00	0.00	0.00
11	B_1u	1545	1491	262.77	0.00	0.00	0.00
12	B_1u	1233	1190	197.22	0.00	0.00	0.00
13	B_1u	1027	991	2.11	0.00	0.00	0.00
14	B_1u	752	726	63.69	0.00	0.00	0.00
15	B_2g	950	916	0.00	0.00	0.75	0.86
16	B_2g	710	685	0.00	1.01	0.75	0.86
17	B_2g	376	363	0.00	3.04	0.75	0.86
18	B_2u	3215	3103	0.12	0.00	0.00	0.00
19	B_2u	1449	1398	0.57	0.00	0.00	0.00
20	B_2u	1350	1303	0.00	0.00	0.00	0.00
21	B_2u	1104	1066	11.23	0.00	0.00	0.00
22	B_2u	350	338	4.11	0.00	0.00	0.00
23	B_3g	3204	3092	0.00	115.97	0.75	0.86
24	B_3g	1662	1604	0.00	8.44	0.75	0.86
25	B_3g	1299	1254	0.00	1.39	0.75	0.86
26	B_3g	645	622	0.00	5.08	0.75	0.86
27	B_3g	448	432	0.00	0.03	0.75	0.86
28	B_3u	860	830	74.40	0.00	0.00	0.00
29	B_3u	521	503	19.86	0.00	0.00	0.00
30	B_3u	159	153	1.56	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.210	0.694
C4	-1.210	0.694
C5	-1.210	-0.694
C6	1.210	-0.694
F7	0.000	2.708
F8	0.000	-2.708
H9	2.134	1.255
H10	-2.134	1.255
H11	-2.134	-1.255
H12	2.134	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7258	1.3824	1.3824	2.3863	2.3863	1.3451	4.0709	2.1372	2.1372	3.3779	3.3779
C2	2.7258		2.3863	2.3863	1.3824	1.3824	4.0709	1.3451	3.3779	3.3779	2.1372	2.1372
C3	1.3824	2.3863		2.4196	2.7895	1.3880	2.3494	3.6107	1.0816	3.3911	3.8709	2.1574
C4	1.3824	2.3863	2.4196		1.3880	2.7895	2.3494	3.6107	3.3911	1.0816	2.1574	3.8709
C5	2.3863	1.3824	2.7895	1.3880		2.4196	3.6107	2.3494	3.8709	2.1574	1.0816	3.3911
C6	2.3863	1.3824	1.3880	2.7895	2.4196		3.6107	2.3494	2.1574	3.8709	3.3911	1.0816
F7	1.3451	4.0709	2.3494	2.3494	3.6107	3.6107		5.4160	2.5820	2.5820	4.5014	4.5014
F8	4.0709	1.3451	3.6107	3.6107	2.3494	2.3494	5.4160		4.5014	4.5014	2.5820	2.5820
H9	2.1372	3.3779	1.0816	3.3911	3.8709	2.1574	2.5820	4.5014		4.2690	4.9523	2.5103
H10	2.1372	3.3779	3.3911	1.0816	2.1574	3.8709	2.5820	4.5014	4.2690		2.5103	4.9523
H11	3.3779	2.1372	3.8709	2.1574	1.0816	3.3911	4.5014	2.5820	4.9523	2.5103		4.2690
H12	3.3779	2.1372	2.1574	3.8709	3.3911	1.0816	4.5014	2.5820	2.5103	4.9523	4.2690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.938	C1	C3	H9	119.811
C1	C4	C5	118.938	C1	C4	H10	119.811
C2	C5	C4	118.938	C2	C5	H11	119.811
C2	C6	C3	118.938	C2	C6	H12	119.811
C3	C1	C4	122.124	C3	C1	F7	118.938
C3	C6	H12	121.251	C4	C1	F7	118.938
C4	C5	H11	121.251	C5	C2	C6	122.124
C5	C2	F8	118.938	C5	C4	H10	121.251
C6	C2	F8	118.938	C6	C3	H9	121.251

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

using model chemistry: B3PW91/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	0.616
2	C	0.616
3	C	-0.552
4	C	-0.552
5	C	-0.552
6	C	-0.552
7	F	-0.461
8	F	-0.461
9	H	0.475
10	H	0.475
11	H	0.475
12	H	0.475

<r²>	253.531
(<r²>)^1/2	15.923

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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