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	hartrees
Energy at 0K	-430.259987
Energy at 298.15K
HF Energy	-430.259987
Nuclear repulsion energy	340.129331

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	3150	3118	0.00	279.46	0.16	0.27
2	A_g	1611	1595	0.00	6.57	0.67	0.80
3	A_g	1278	1265	0.00	13.81	0.16	0.27
4	A_g	1120	1108	0.00	9.42	0.69	0.81
5	A_g	850	841	0.00	34.65	0.08	0.15
6	A_g	440	436	0.00	4.46	0.41	0.58
7	A_u	898	889	0.00	0.00	0.00	0.00
8	A_u	417	413	0.00	0.00	0.00	0.00
9	B_1g	788	780	0.00	4.42	0.75	0.86
10	B_1u	3135	3103	7.21	0.00	0.00	0.00
11	B_1u	1499	1484	246.03	0.00	0.00	0.00
12	B_1u	1217	1204	136.58	0.00	0.00	0.00
13	B_1u	988	978	1.24	0.00	0.00	0.00
14	B_1u	735	727	43.56	0.00	0.00	0.00
15	B_2g	900	891	0.00	2.24	0.75	0.86
16	B_2g	684	677	0.00	0.08	0.75	0.86
17	B_2g	371	367	0.00	3.54	0.75	0.86
18	B_2u	3149	3117	1.45	0.00	0.00	0.00
19	B_2u	1402	1388	0.54	0.00	0.00	0.00
20	B_2u	1348	1334	0.21	0.00	0.00	0.00
21	B_2u	1067	1056	12.79	0.00	0.00	0.00
22	B_2u	339	335	2.78	0.00	0.00	0.00
23	B_3g	3137	3105	0.00	126.80	0.75	0.86
24	B_3g	1599	1583	0.00	4.84	0.75	0.86
25	B_3g	1233	1221	0.00	3.26	0.75	0.86
26	B_3g	623	616	0.00	7.01	0.75	0.86
27	B_3g	429	424	0.00	0.08	0.75	0.86
28	B_3u	816	808	59.79	0.00	0.00	0.00
29	B_3u	505	499	10.99	0.00	0.00	0.00
30	B_3u	156	154	0.82	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.219	0.699
C4	-1.219	0.699
C5	-1.219	-0.699
C6	1.219	-0.699
F7	0.000	2.724
F8	0.000	-2.724
H9	2.152	1.266
H10	-2.152	1.266
H11	-2.152	-1.266
H12	2.152	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7599	1.3962	1.3962	2.4102	2.4102	1.3439	4.1038	2.1549	2.1549	3.4107	3.4107
C2	2.7599		2.4102	2.4102	1.3962	1.3962	4.1038	1.3439	3.4107	3.4107	2.1549	2.1549
C3	1.3962	2.4102		2.4381	2.8107	1.3985	2.3633	3.6337	1.0916	3.4183	3.9021	2.1756
C4	1.3962	2.4102	2.4381		1.3985	2.8107	2.3633	3.6337	3.4183	1.0916	2.1756	3.9021
C5	2.4102	1.3962	2.8107	1.3985		2.4381	3.6337	2.3633	3.9021	2.1756	1.0916	3.4183
C6	2.4102	1.3962	1.3985	2.8107	2.4381		3.6337	2.3633	2.1756	3.9021	3.4183	1.0916
F7	1.3439	4.1038	2.3633	2.3633	3.6337	3.6337		5.4478	2.5991	2.5991	4.5334	4.5334
F8	4.1038	1.3439	3.6337	3.6337	2.3633	2.3633	5.4478		4.5334	4.5334	2.5991	2.5991
H9	2.1549	3.4107	1.0916	3.4183	3.9021	2.1756	2.5991	4.5334		4.3038	4.9936	2.5325
H10	2.1549	3.4107	3.4183	1.0916	2.1756	3.9021	2.5991	4.5334	4.3038		2.5325	4.9936
H11	3.4107	2.1549	3.9021	2.1756	1.0916	3.4183	4.5334	2.5991	4.9936	2.5325		4.3038
H12	3.4107	2.1549	2.1756	3.9021	3.4183	1.0916	4.5334	2.5991	2.5325	4.9936	4.3038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.178	C1	C3	H9	119.530
C1	C4	C5	119.178	C1	C4	H10	119.530
C2	C5	C4	119.178	C2	C5	H11	119.530
C2	C6	C3	119.178	C2	C6	H12	119.530
C3	C1	C4	121.643	C3	C1	F7	119.178
C3	C6	H12	121.292	C4	C1	F7	119.178
C4	C5	H11	121.292	C5	C2	C6	121.643
C5	C2	F8	119.178	C5	C4	H10	121.292
C6	C2	F8	119.178	C6	C3	H9	121.292

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

using model chemistry: PBEPBEultrafine/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	0.279
2	C	0.279
3	C	-0.236
4	C	-0.236
5	C	-0.236
6	C	-0.236
7	F	-0.053
8	F	-0.053
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123

<r²>	255.842
(<r²>)^1/2	15.995

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

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

States and conformations

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