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	hartrees
Energy at 0K	-430.488759
Energy at 298.15K
HF Energy	-430.488759
Nuclear repulsion energy	340.328309

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	3166	3166	0.00	285.10	0.16	0.27
2	A_g	1611	1611	0.00	6.75	0.68	0.81
3	A_g	1270	1270	0.00	14.51	0.16	0.27
4	A_g	1136	1136	0.00	9.05	0.68	0.81
5	A_g	851	851	0.00	34.37	0.08	0.15
6	A_g	446	446	0.00	4.69	0.40	0.57
7	A_u	908	908	0.00	0.00	0.75	0.86
8	A_u	420	420	0.00	0.00	0.00	0.00
9	B_1g	793	793	0.00	3.94	0.75	0.86
10	B_1u	3150	3150	11.12	0.00	0.00	0.00
11	B_1u	1505	1505	231.37	0.00	0.00	0.00
12	B_1u	1220	1220	160.87	0.00	0.00	0.00
13	B_1u	999	999	0.74	0.00	0.00	0.00
14	B_1u	737	737	49.16	0.00	0.00	0.00
15	B_2g	908	908	0.00	1.98	0.75	0.86
16	B_2g	686	686	0.00	0.08	0.75	0.86
17	B_2g	372	372	0.00	3.65	0.75	0.86
18	B_2u	3164	3164	5.89	0.00	0.00	0.00
19	B_2u	1408	1408	0.46	0.00	0.00	0.00
20	B_2u	1334	1334	0.24	0.00	0.00	0.00
21	B_2u	1082	1082	11.87	0.00	0.00	0.00
22	B_2u	343	343	3.03	0.00	0.00	0.00
23	B_3g	3152	3152	0.00	130.05	0.75	0.86
24	B_3g	1600	1600	0.00	5.41	0.75	0.86
25	B_3g	1256	1256	0.00	2.91	0.75	0.86
26	B_3g	632	632	0.00	6.91	0.75	0.86
27	B_3g	438	438	0.00	0.09	0.75	0.86
28	B_3u	823	823	60.29	0.00	0.00	0.00
29	B_3u	508	508	10.32	0.00	0.00	0.00
30	B_3u	156	156	0.99	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.218	0.699
C4	-1.218	0.699
C5	-1.218	-0.699
C6	1.218	-0.699
F7	0.000	2.724
F8	0.000	-2.724
H9	2.148	1.262
H10	-2.148	1.262
H11	-2.148	-1.262
H12	2.148	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7571	1.3951	1.3951	2.4083	2.4083	1.3450	4.1020	2.1513	2.1513	3.4040	3.4040
C2	2.7571		2.4083	2.4083	1.3951	1.3951	4.1020	1.3450	3.4040	3.4040	2.1513	2.1513
C3	1.3951	2.4083		2.4367	2.8091	1.3978	2.3629	3.6328	1.0871	3.4133	3.8960	2.1703
C4	1.3951	2.4083	2.4367		1.3978	2.8091	2.3629	3.6328	3.4133	1.0871	2.1703	3.8960
C5	2.4083	1.3951	2.8091	1.3978		2.4367	3.6328	2.3629	3.8960	2.1703	1.0871	3.4133
C6	2.4083	1.3951	1.3978	2.8091	2.4367		3.6328	2.3629	2.1703	3.8960	3.4133	1.0871
F7	1.3450	4.1020	2.3629	2.3629	3.6328	3.6328		5.4470	2.5981	2.5981	4.5277	4.5277
F8	4.1020	1.3450	3.6328	3.6328	2.3629	2.3629	5.4470		4.5277	4.5277	2.5981	2.5981
H9	2.1513	3.4040	1.0871	3.4133	3.8960	2.1703	2.5981	4.5277		4.2963	4.9829	2.5242
H10	2.1513	3.4040	3.4133	1.0871	2.1703	3.8960	2.5981	4.5277	4.2963		2.5242	4.9829
H11	3.4040	2.1513	3.8960	2.1703	1.0871	3.4133	4.5277	2.5981	4.9829	2.5242		4.2963
H12	3.4040	2.1513	2.1703	3.8960	3.4133	1.0871	4.5277	2.5981	2.5242	4.9829	4.2963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.154	C1	C3	H9	119.642
C1	C4	C5	119.154	C1	C4	H10	119.642
C2	C5	C4	119.154	C2	C5	H11	119.642
C2	C6	C3	119.154	C2	C6	H12	119.642
C3	C1	C4	121.692	C3	C1	F7	119.154
C3	C6	H12	121.204	C4	C1	F7	119.154
C4	C5	H11	121.204	C5	C2	C6	121.692
C5	C2	F8	119.154	C5	C4	H10	121.204
C6	C2	F8	119.154	C6	C3	H9	121.204

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

using model chemistry: B97D3/6-31G(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	0.315
2	C	0.315
3	C	-0.234
4	C	-0.234
5	C	-0.234
6	C	-0.234
7	F	-0.088
8	F	-0.088
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121

<r²>	255.619
(<r²>)^1/2	15.988

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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