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	hartrees
Energy at 0K	-430.526525
Energy at 298.15K
HF Energy	-430.526525
Nuclear repulsion energy	338.436984

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	3169	3169	0.00	327.61	0.13	0.23
2	A_g	1602	1602	0.00	5.32	0.75	0.86
3	A_g	1223	1223	0.00	34.21	0.06	0.12
4	A_g	1132	1132	0.00	9.05	0.53	0.69
5	A_g	840	840	0.00	40.95	0.05	0.10
6	A_g	443	443	0.00	6.31	0.30	0.46
7	A_u	917	917	0.00	0.00	0.00	0.00
8	A_u	420	420	0.00	0.00	0.00	0.00
9	B_1g	774	774	0.00	0.41	0.75	0.86
10	B_1u	3154	3154	8.25	0.00	0.00	0.00
11	B_1u	1485	1485	228.12	0.00	0.00	0.00
12	B_1u	1169	1169	208.91	0.00	0.00	0.00
13	B_1u	996	996	5.13	0.00	0.00	0.00
14	B_1u	718	718	71.94	0.00	0.00	0.00
15	B_2g	899	899	0.00	0.00	0.75	0.86
16	B_2g	686	686	0.00	0.89	0.75	0.86
17	B_2g	359	359	0.00	2.98	0.75	0.86
18	B_2u	3168	3168	3.17	0.00	0.00	0.00
19	B_2u	1403	1403	0.82	0.00	0.00	0.00
20	B_2u	1353	1353	0.10	0.00	0.00	0.00
21	B_2u	1082	1082	10.46	0.00	0.00	0.00
22	B_2u	338	338	4.00	0.00	0.00	0.00
23	B_3g	3157	3157	0.00	131.69	0.75	0.86
24	B_3g	1614	1614	0.00	7.98	0.75	0.86
25	B_3g	1259	1259	0.00	1.45	0.75	0.86
26	B_3g	628	628	0.00	5.45	0.75	0.86
27	B_3g	435	435	0.00	0.08	0.75	0.86
28	B_3u	815	815	73.00	0.00	0.00	0.00
29	B_3u	492	492	19.44	0.00	0.00	0.00
30	B_3u	152	152	1.54	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.225	0.702
C4	-1.225	0.702
C5	-1.225	-0.702
C6	1.225	-0.702
F7	0.000	2.742
F8	0.000	-2.742
H9	2.159	1.267
H10	-2.159	1.267
H11	-2.159	-1.267
H12	2.159	-1.267

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7478	1.3970	1.3970	2.4100	2.4100	1.3679	4.1157	2.1618	2.1618	3.4112	3.4112
C2	2.7478		2.4100	2.4100	1.3970	1.3970	4.1157	1.3679	3.4112	3.4112	2.1618	2.1618
C3	1.3970	2.4100		2.4493	2.8229	1.4035	2.3794	3.6548	1.0921	3.4307	3.9149	2.1792
C4	1.3970	2.4100	2.4493		1.4035	2.8229	2.3794	3.6548	3.4307	1.0921	2.1792	3.9149
C5	2.4100	1.3970	2.8229	1.4035		2.4493	3.6548	2.3794	3.9149	2.1792	1.0921	3.4307
C6	2.4100	1.3970	1.4035	2.8229	2.4493		3.6548	2.3794	2.1792	3.9149	3.4307	1.0921
F7	1.3679	4.1157	2.3794	2.3794	3.6548	3.6548		5.4836	2.6148	2.6148	4.5533	4.5533
F8	4.1157	1.3679	3.6548	3.6548	2.3794	2.3794	5.4836		4.5533	4.5533	2.6148	2.6148
H9	2.1618	3.4112	1.0921	3.4307	3.9149	2.1792	2.6148	4.5533		4.3184	5.0069	2.5339
H10	2.1618	3.4112	3.4307	1.0921	2.1792	3.9149	2.6148	4.5533	4.3184		2.5339	5.0069
H11	3.4112	2.1618	3.9149	2.1792	1.0921	3.4307	4.5533	2.6148	5.0069	2.5339		4.3184
H12	3.4112	2.1618	2.1792	3.9149	3.4307	1.0921	4.5533	2.6148	2.5339	5.0069	4.3184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.760	C1	C3	H9	120.073
C1	C4	C5	118.760	C1	C4	H10	120.073
C2	C5	C4	118.760	C2	C5	H11	120.073
C2	C6	C3	118.760	C2	C6	H12	120.073
C3	C1	C4	122.480	C3	C1	F7	118.760
C3	C6	H12	121.167	C4	C1	F7	118.760
C4	C5	H11	121.167	C5	C2	C6	122.480
C5	C2	F8	118.760	C5	C4	H10	121.167
C6	C2	F8	118.760	C6	C3	H9	121.167

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.283
2	C	0.283
3	C	0.777
4	C	0.777
5	C	0.777
6	C	0.777
7	F	-0.598
8	F	-0.598
9	H	-0.620
10	H	-0.620
11	H	-0.620
12	H	-0.620

<r²>	259.204
(<r²>)^1/2	16.100

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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