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	hartrees
Energy at 0K	-430.398143
Energy at 298.15K
HF Energy	-430.398143
Nuclear repulsion energy	339.727649

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	3146	3111	0.00	310.04	0.15	0.26
2	A_g	1602	1584	0.00	6.28	0.69	0.82
3	A_g	1236	1222	0.00	23.07	0.07	0.13
4	A_g	1129	1116	0.00	7.46	0.56	0.72
5	A_g	846	837	0.00	36.65	0.07	0.12
6	A_g	444	439	0.00	5.86	0.42	0.59
7	A_u	875	865	0.00	0.00	0.00	0.00
8	A_u	406	401	0.00	0.00	0.00	0.00
9	B_1g	763	755	0.00	0.22	0.75	0.86
10	B_1u	3132	3097	4.15	0.00	0.00	0.00
11	B_1u	1491	1474	245.15	0.00	0.00	0.00
12	B_1u	1185	1172	191.17	0.00	0.00	0.00
13	B_1u	998	987	2.54	0.00	0.00	0.00
14	B_1u	727	719	64.89	0.00	0.00	0.00
15	B_2g	828	819	0.00	0.39	0.75	0.86
16	B_2g	535	529	0.00	2.27	0.75	0.86
17	B_2g	325	322	0.00	1.63	0.75	0.86
18	B_2u	3145	3110	0.07	0.00	0.00	0.00
19	B_2u	1406	1390	0.99	0.00	0.00	0.00
20	B_2u	1344	1329	0.02	0.00	0.00	0.00
21	B_2u	1080	1067	13.39	0.00	0.00	0.00
22	B_2u	340	337	3.93	0.00	0.00	0.00
23	B_3g	3135	3099	0.00	125.27	0.75	0.86
24	B_3g	1605	1586	0.00	7.19	0.75	0.86
25	B_3g	1261	1247	0.00	1.74	0.75	0.86
26	B_3g	628	621	0.00	7.90	0.75	0.86
27	B_3g	437	432	0.00	0.11	0.75	0.86
28	B_3u	799	789	78.15	0.00	0.00	0.00
29	B_3u	491	486	18.22	0.00	0.00	0.00
30	B_3u	151	149	1.40	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.219	0.699
C4	-1.219	0.699
C5	-1.219	-0.699
C6	1.219	-0.699
F7	0.000	2.732
F8	0.000	-2.732
H9	2.151	1.264
H10	-2.151	1.264
H11	-2.151	-1.264
H12	2.151	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7434	1.3925	1.3925	2.4026	2.4026	1.3601	4.1035	2.1538	2.1538	3.4023	3.4023
C2	2.7434		2.4026	2.4026	1.3925	1.3925	4.1035	1.3601	3.4023	3.4023	2.1538	2.1538
C3	1.3925	2.4026		2.4381	2.8101	1.3973	2.3706	3.6406	1.0903	3.4173	3.9001	2.1730
C4	1.3925	2.4026	2.4381		1.3973	2.8101	2.3706	3.6406	3.4173	1.0903	2.1730	3.9001
C5	2.4026	1.3925	2.8101	1.3973		2.4381	3.6406	2.3706	3.9001	2.1730	1.0903	3.4173
C6	2.4026	1.3925	1.3973	2.8101	2.4381		3.6406	2.3706	2.1730	3.9001	3.4173	1.0903
F7	1.3601	4.1035	2.3706	2.3706	3.6406	3.6406		5.4636	2.6040	2.6040	4.5383	4.5383
F8	4.1035	1.3601	3.6406	3.6406	2.3706	2.3706	5.4636		4.5383	4.5383	2.6040	2.6040
H9	2.1538	3.4023	1.0903	3.4173	3.9001	2.1730	2.6040	4.5383		4.3022	4.9903	2.5286
H10	2.1538	3.4023	3.4173	1.0903	2.1730	3.9001	2.6040	4.5383	4.3022		2.5286	4.9903
H11	3.4023	2.1538	3.9001	2.1730	1.0903	3.4173	4.5383	2.6040	4.9903	2.5286		4.3022
H12	3.4023	2.1538	2.1730	3.9001	3.4173	1.0903	4.5383	2.6040	2.5286	4.9903	4.3022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.902	C1	C3	H9	119.846
C1	C4	C5	118.902	C1	C4	H10	119.846
C2	C5	C4	118.902	C2	C5	H11	119.846
C2	C6	C3	118.902	C2	C6	H12	119.846
C3	C1	C4	122.196	C3	C1	F7	118.902
C3	C6	H12	121.252	C4	C1	F7	118.902
C4	C5	H11	121.252	C5	C2	C6	122.196
C5	C2	F8	118.902	C5	C4	H10	121.252
C6	C2	F8	118.902	C6	C3	H9	121.252

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

using model chemistry: PBEPBEultrafine/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	0.206
2	C	0.206
3	C	-0.160
4	C	-0.160
5	C	-0.160
6	C	-0.160
7	F	-0.155
8	F	-0.155
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135

<r²>	257.486
(<r²>)^1/2	16.046

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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