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	hartrees
Energy at 0K	-430.729413
Energy at 298.15K
HF Energy	-430.729413
Nuclear repulsion energy	343.332143

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	3244	3104	0.00	290.50	0.15	0.26
2	A_g	1685	1613	0.00	5.61	0.69	0.82
3	A_g	1303	1247	0.00	24.76	0.06	0.12
4	A_g	1167	1117	0.00	7.13	0.61	0.76
5	A_g	880	842	0.00	35.48	0.06	0.12
6	A_g	458	438	0.00	5.25	0.44	0.62
7	A_u	936	895	0.00	0.00	0.00	0.00
8	A_u	422	404	0.00	0.00	0.00	0.00
9	B_1g	809	774	0.00	0.06	0.75	0.86
10	B_1u	3230	3091	3.62	0.00	0.00	0.00
11	B_1u	1563	1496	279.63	0.00	0.00	0.00
12	B_1u	1245	1191	191.86	0.00	0.00	0.00
13	B_1u	1034	989	4.15	0.00	0.00	0.00
14	B_1u	758	725	62.90	0.00	0.00	0.00
15	B_2g	877	840	0.00	0.20	0.75	0.86
16	B_2g	577	552	0.00	1.73	0.75	0.86
17	B_2g	343	329	0.00	1.82	0.75	0.86
18	B_2u	3243	3104	0.01	0.00	0.00	0.00
19	B_2u	1464	1401	1.02	0.00	0.00	0.00
20	B_2u	1358	1300	0.03	0.00	0.00	0.00
21	B_2u	1115	1066	12.59	0.00	0.00	0.00
22	B_2u	353	338	4.99	0.00	0.00	0.00
23	B_3g	3232	3093	0.00	116.72	0.75	0.86
24	B_3g	1682	1609	0.00	8.65	0.75	0.86
25	B_3g	1308	1251	0.00	1.37	0.75	0.86
26	B_3g	647	620	0.00	7.69	0.75	0.86
27	B_3g	451	431	0.00	0.04	0.75	0.86
28	B_3u	846	810	83.01	0.00	0.00	0.00
29	B_3u	517	494	17.36	0.00	0.00	0.00
30	B_3u	158	152	1.79	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.359
C2	0.000	-1.359
C3	1.207	0.692
C4	-1.207	0.692
C5	-1.207	-0.692
C6	1.207	-0.692
F7	0.000	2.701
F8	0.000	-2.701
H9	2.129	1.253
H10	-2.129	1.253
H11	-2.129	-1.253
H12	2.129	-1.253

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7189	1.3790	1.3790	2.3803	2.3803	1.3418	4.0608	2.1321	2.1321	3.3706	3.3706
C2	2.7189		2.3803	2.3803	1.3790	1.3790	4.0608	1.3418	3.3706	3.3706	2.1321	2.1321
C3	1.3790	2.3803		2.4137	2.7826	1.3845	2.3437	3.6018	1.0797	3.3831	3.8621	2.1532
C4	1.3790	2.3803	2.4137		1.3845	2.7826	2.3437	3.6018	3.3831	1.0797	2.1532	3.8621
C5	2.3803	1.3790	2.7826	1.3845		2.4137	3.6018	2.3437	3.8621	2.1532	1.0797	3.3831
C6	2.3803	1.3790	1.3845	2.7826	2.4137		3.6018	2.3437	2.1532	3.8621	3.3831	1.0797
F7	1.3418	4.0608	2.3437	2.3437	3.6018	3.6018		5.4026	2.5751	2.5751	4.4914	4.4914
F8	4.0608	1.3418	3.6018	3.6018	2.3437	2.3437	5.4026		4.4914	4.4914	2.5751	2.5751
H9	2.1321	3.3706	1.0797	3.3831	3.8621	2.1532	2.5751	4.4914		4.2588	4.9417	2.5065
H10	2.1321	3.3706	3.3831	1.0797	2.1532	3.8621	2.5751	4.4914	4.2588		2.5065	4.9417
H11	3.3706	2.1321	3.8621	2.1532	1.0797	3.3831	4.4914	2.5751	4.9417	2.5065		4.2588
H12	3.3706	2.1321	2.1532	3.8621	3.3831	1.0797	4.4914	2.5751	2.5065	4.9417	4.2588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.936	C1	C3	H9	119.760
C1	C4	C5	118.936	C1	C4	H10	119.760
C2	C5	C4	118.936	C2	C5	H11	119.760
C2	C6	C3	118.936	C2	C6	H12	119.760
C3	C1	C4	122.128	C3	C1	F7	118.936
C3	C6	H12	121.304	C4	C1	F7	118.936
C4	C5	H11	121.304	C5	C2	C6	122.128
C5	C2	F8	118.936	C5	C4	H10	121.304
C6	C2	F8	118.936	C6	C3	H9	121.304

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

using model chemistry: B1B95/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	0.238
2	C	0.238
3	C	-0.175
4	C	-0.175
5	C	-0.175
6	C	-0.175
7	F	-0.189
8	F	-0.189
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151

<r²>	252.514
(<r²>)^1/2	15.891

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

using model chemistry: B1B95/TZVP

States and conformations

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