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	hartrees
Energy at 0K	-430.749022
Energy at 298.15K
HF Energy	-430.749022
Nuclear repulsion energy	343.636598

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	3241	3241	0.00	294.46	0.14	0.25
2	A_g	1685	1685	0.00	4.74	0.69	0.82
3	A_g	1306	1306	0.00	26.38	0.06	0.12
4	A_g	1160	1160	0.00	7.48	0.63	0.78
5	A_g	881	881	0.00	36.08	0.06	0.11
6	A_g	456	456	0.00	4.89	0.40	0.57
7	A_u	974	974	0.00	0.00	0.00	0.00
8	A_u	435	435	0.00	0.00	0.00	0.00
9	B_1g	821	821	0.00	0.00	0.75	0.86
10	B_1u	3226	3226	4.52	0.00	0.00	0.00
11	B_1u	1563	1563	272.60	0.00	0.00	0.00
12	B_1u	1247	1247	187.17	0.00	0.00	0.00
13	B_1u	1032	1032	2.88	0.00	0.00	0.00
14	B_1u	758	758	59.67	0.00	0.00	0.00
15	B_2g	954	954	0.00	0.14	0.75	0.86
16	B_2g	722	722	0.00	0.47	0.75	0.86
17	B_2g	382	382	0.00	2.95	0.75	0.86
18	B_2u	3240	3240	0.21	0.00	0.00	0.00
19	B_2u	1463	1463	0.68	0.00	0.00	0.00
20	B_2u	1361	1361	0.09	0.00	0.00	0.00
21	B_2u	1108	1108	11.79	0.00	0.00	0.00
22	B_2u	350	350	4.40	0.00	0.00	0.00
23	B_3g	3228	3228	0.00	117.97	0.75	0.86
24	B_3g	1684	1684	0.00	7.96	0.75	0.86
25	B_3g	1303	1303	0.00	1.56	0.75	0.86
26	B_3g	645	645	0.00	6.54	0.75	0.86
27	B_3g	446	446	0.00	0.03	0.75	0.86
28	B_3u	865	865	74.84	0.00	0.00	0.00
29	B_3u	523	523	18.55	0.00	0.00	0.00
30	B_3u	160	160	1.54	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.359
C2	0.000	-1.359
C3	1.206	0.692
C4	-1.206	0.692
C5	-1.206	-0.692
C6	1.206	-0.692
F7	0.000	2.698
F8	0.000	-2.698
H9	2.128	1.253
H10	-2.128	1.253
H11	-2.128	-1.253
H12	2.128	-1.253

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7175	1.3782	1.3782	2.3790	2.3790	1.3396	4.0570	2.1303	2.1303	3.3685	3.3685
C2	2.7175		2.3790	2.3790	1.3782	1.3782	4.0570	1.3396	3.3685	3.3685	2.1303	2.1303
C3	1.3782	2.3790		2.4122	2.7809	1.3838	2.3410	3.5984	1.0788	3.3806	3.8595	2.1520
C4	1.3782	2.3790	2.4122		1.3838	2.7809	2.3410	3.5984	3.3806	1.0788	2.1520	3.8595
C5	2.3790	1.3782	2.7809	1.3838		2.4122	3.5984	2.3410	3.8595	2.1520	1.0788	3.3806
C6	2.3790	1.3782	1.3838	2.7809	2.4122		3.5984	2.3410	2.1520	3.8595	3.3806	1.0788
F7	1.3396	4.0570	2.3410	2.3410	3.5984	3.5984		5.3966	2.5722	2.5722	4.4875	4.4875
F8	4.0570	1.3396	3.5984	3.5984	2.3410	2.3410	5.3966		4.4875	4.4875	2.5722	2.5722
H9	2.1303	3.3685	1.0788	3.3806	3.8595	2.1520	2.5722	4.4875		4.2553	4.9382	2.5056
H10	2.1303	3.3685	3.3806	1.0788	2.1520	3.8595	2.5722	4.4875	4.2553		2.5056	4.9382
H11	3.3685	2.1303	3.8595	2.1520	1.0788	3.3806	4.4875	2.5722	4.9382	2.5056		4.2553
H12	3.3685	2.1303	2.1520	3.8595	3.3806	1.0788	4.4875	2.5722	2.5056	4.9382	4.2553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.937	C1	C3	H9	119.737
C1	C4	C5	118.937	C1	C4	H10	119.737
C2	C5	C4	118.937	C2	C5	H11	119.737
C2	C6	C3	118.937	C2	C6	H12	119.737
C3	C1	C4	122.125	C3	C1	F7	118.937
C3	C6	H12	121.326	C4	C1	F7	118.937
C4	C5	H11	121.326	C5	C2	C6	122.125
C5	C2	F8	118.937	C5	C4	H10	121.326
C6	C2	F8	118.937	C6	C3	H9	121.326

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

using model chemistry: B1B95/Def2TZVPP

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	0.244
2	C	0.244
3	C	-0.141
4	C	-0.141
5	C	-0.141
6	C	-0.141
7	F	-0.200
8	F	-0.200
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119

<r²>	251.877
(<r²>)^1/2	15.871

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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