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	hartrees
Energy at 0K	-430.642512
Energy at 298.15K
HF Energy	-430.642512
Nuclear repulsion energy	343.033376

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	3097	0.00	262.78	0.15	0.27
2	A_g	1687	1611	0.00	5.98	0.67	0.80
3	A_g	1334	1273	0.00	15.28	0.14	0.25
4	A_g	1160	1107	0.00	8.60	0.69	0.82
5	A_g	882	842	0.00	33.13	0.08	0.15
6	A_g	456	435	0.00	4.14	0.42	0.60
7	A_u	958	915	0.00	0.00	0.00	0.00
8	A_u	436	416	0.00	0.00	0.00	0.00
9	B_1g	832	794	0.00	2.92	0.75	0.86
10	B_1u	3229	3083	5.89	0.00	0.00	0.00
11	B_1u	1566	1496	274.99	0.00	0.00	0.00
12	B_1u	1270	1212	139.71	0.00	0.00	0.00
13	B_1u	1025	979	2.00	0.00	0.00	0.00
14	B_1u	763	728	45.96	0.00	0.00	0.00
15	B_2g	955	912	0.00	1.60	0.75	0.86
16	B_2g	723	690	0.00	0.09	0.75	0.86
17	B_2g	390	372	0.00	3.69	0.75	0.86
18	B_2u	3243	3097	0.70	0.00	0.15	0.27
19	B_2u	1457	1391	0.41	0.00	0.00	0.00
20	B_2u	1359	1297	0.79	0.00	0.00	0.00
21	B_2u	1105	1055	12.96	0.00	0.00	0.00
22	B_2u	352	336	3.51	0.00	0.00	0.00
23	B_3g	3231	3085	0.00	118.05	0.75	0.86
24	B_3g	1672	1596	0.00	6.11	0.75	0.86
25	B_3g	1287	1229	0.00	2.51	0.75	0.86
26	B_3g	646	617	0.00	6.65	0.75	0.86
27	B_3g	446	426	0.00	0.04	0.75	0.86
28	B_3u	867	828	68.62	0.00	0.00	0.00
29	B_3u	532	508	11.54	0.00	0.00	0.00
30	B_3u	164	156	1.17	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.209	0.694
C4	-1.209	0.694
C5	-1.209	-0.694
C6	1.209	-0.694
F7	0.000	2.700
F8	0.000	-2.700
H9	2.134	1.256
H10	-2.134	1.256
H11	-2.134	-1.256
H12	2.134	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7385	1.3848	1.3848	2.3915	2.3915	1.3306	4.0691	2.1372	2.1372	3.3837	3.3837
C2	2.7385		2.3915	2.3915	1.3848	1.3848	4.0691	1.3306	3.3837	3.3837	2.1372	2.1372
C3	1.3848	2.3915		2.4181	2.7883	1.3882	2.3419	3.6029	1.0826	3.3902	3.8707	2.1588
C4	1.3848	2.3915	2.4181		1.3882	2.7883	2.3419	3.6029	3.3902	1.0826	2.1588	3.8707
C5	2.3915	1.3848	2.7883	1.3882		2.4181	3.6029	2.3419	3.8707	2.1588	1.0826	3.3902
C6	2.3915	1.3848	1.3882	2.7883	2.4181		3.6029	2.3419	2.1588	3.8707	3.3902	1.0826
F7	1.3306	4.0691	2.3419	2.3419	3.6029	3.6029		5.3996	2.5765	2.5765	4.4952	4.4952
F8	4.0691	1.3306	3.6029	3.6029	2.3419	2.3419	5.3996		4.4952	4.4952	2.5765	2.5765
H9	2.1372	3.3837	1.0826	3.3902	3.8707	2.1588	2.5765	4.4952		4.2684	4.9532	2.5128
H10	2.1372	3.3837	3.3902	1.0826	2.1588	3.8707	2.5765	4.4952	4.2684		2.5128	4.9532
H11	3.3837	2.1372	3.8707	2.1588	1.0826	3.3902	4.4952	2.5765	4.9532	2.5128		4.2684
H12	3.3837	2.1372	2.1588	3.8707	3.3902	1.0826	4.4952	2.5765	2.5128	4.9532	4.2684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.179	C1	C3	H9	119.529
C1	C4	C5	119.179	C1	C4	H10	119.529
C2	C5	C4	119.179	C2	C5	H11	119.529
C2	C6	C3	119.179	C2	C6	H12	119.529
C3	C1	C4	121.641	C3	C1	F7	119.179
C3	C6	H12	121.291	C4	C1	F7	119.179
C4	C5	H11	121.291	C5	C2	C6	121.641
C5	C2	F8	119.179	C5	C4	H10	121.291
C6	C2	F8	119.179	C6	C3	H9	121.291

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.331
2	C	0.331
3	C	-0.267
4	C	-0.267
5	C	-0.267
6	C	-0.267
7	F	-0.104
8	F	-0.104
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

<r²>	251.947
(<r²>)^1/2	15.873

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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