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	hartrees
Energy at 0K	-424.401936
Energy at 298.15K
HF Energy	-424.265552
Nuclear repulsion energy	334.718169

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	3511	3511	0.00	145.83	0.19	0.31
2	A_g	1774	1774	0.00	26.30	0.72	0.84
3	A_g	1432	1432	0.00	7.77	0.26	0.41
4	A_g	1237	1237	0.00	10.03	0.65	0.79
5	A_g	897	897	0.00	25.46	0.10	0.18
6	A_g	455	455	0.00	3.07	0.48	0.65
7	A_u	1033	1033	0.00	0.00	0.00	0.00
8	A_u	436	436	0.00	0.00	0.00	0.00
9	B_1g	886	886	0.00	5.78	0.75	0.86
10	B_1u	3492	3492	2.13	0.00	0.45	0.62
11	B_1u	1669	1669	171.85	0.00	0.56	0.71
12	B_1u	1395	1395	38.91	0.00	0.54	0.70
13	B_1u	1063	1063	1.49	0.00	0.00	0.00
14	B_1u	780	780	7.36	0.00	0.48	0.65
15	B_2g	1005	1005	0.00	2.89	0.75	0.86
16	B_2g	740	740	0.00	0.00	0.75	0.86
17	B_2g	380	380	0.00	1.31	0.75	0.86
18	B_2u	3509	3509	23.00	0.00	0.47	0.64
19	B_2u	1526	1526	0.00	0.00	0.00	0.00
20	B_2u	1263	1263	9.41	0.00	0.44	0.61
21	B_2u	1173	1173	2.68	0.00	0.44	0.61
22	B_2u	338	338	1.85	0.00	0.00	0.00
23	B_3g	3497	3497	0.00	82.35	0.75	0.86
24	B_3g	1684	1684	0.00	5.28	0.75	0.86
25	B_3g	1384	1384	0.00	2.71	0.75	0.86
26	B_3g	671	671	0.00	6.01	0.75	0.86
27	B_3g	436	436	0.00	0.57	0.75	0.86
28	B_3u	867	867	42.38	0.00	0.00	0.00
29	B_3u	530	530	1.71	0.00	0.00	0.00
30	B_3u	161	161	0.28	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.412
C2	0.000	-1.412
C3	1.232	0.702
C4	-1.232	0.702
C5	-1.232	-0.702
C6	1.232	-0.702
F7	0.000	2.783
F8	0.000	-2.783
H9	2.176	1.261
H10	-2.176	1.261
H11	-2.176	-1.261
H12	2.176	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8238	1.4220	1.4220	2.4469	2.4469	1.3710	4.1948	2.1812	2.1812	3.4470	3.4470
C2	2.8238		2.4469	2.4469	1.4220	1.4220	4.1948	1.3710	3.4470	3.4470	2.1812	2.1812
C3	1.4220	2.4469		2.4644	2.8364	1.4041	2.4183	3.6964	1.0971	3.4538	3.9334	2.1786
C4	1.4220	2.4469	2.4644		1.4041	2.8364	2.4183	3.6964	3.4538	1.0971	2.1786	3.9334
C5	2.4469	1.4220	2.8364	1.4041		2.4644	3.6964	2.4183	3.9334	2.1786	1.0971	3.4538
C6	2.4469	1.4220	1.4041	2.8364	2.4644		3.6964	2.4183	2.1786	3.9334	3.4538	1.0971
F7	1.3710	4.1948	2.4183	2.4183	3.6964	3.6964		5.5658	2.6551	2.6551	4.5926	4.5926
F8	4.1948	1.3710	3.6964	3.6964	2.4183	2.4183	5.5658		4.5926	4.5926	2.6551	2.6551
H9	2.1812	3.4470	1.0971	3.4538	3.9334	2.1786	2.6551	4.5926		4.3520	5.0304	2.5229
H10	2.1812	3.4470	3.4538	1.0971	2.1786	3.9334	2.6551	4.5926	4.3520		2.5229	5.0304
H11	3.4470	2.1812	3.9334	2.1786	1.0971	3.4538	4.5926	2.6551	5.0304	2.5229		4.3520
H12	3.4470	2.1812	2.1786	3.9334	3.4538	1.0971	4.5926	2.6551	2.5229	5.0304	4.3520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.944	C1	C3	H9	119.401
C1	C4	C5	119.944	C1	C4	H10	119.401
C2	C5	C4	119.944	C2	C5	H11	119.401
C2	C6	C3	119.944	C2	C6	H12	119.401
C3	C1	C4	120.112	C3	C1	F7	119.944
C3	C6	H12	120.656	C4	C1	F7	119.944
C4	C5	H11	120.656	C5	C2	C6	120.112
C5	C2	F8	119.944	C5	C4	H10	120.656
C6	C2	F8	119.944	C6	C3	H9	120.656

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

using model chemistry: B2PLYP/STO-3G

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	0.098
2	C	0.098
3	C	-0.090
4	C	-0.090
5	C	-0.090
6	C	-0.090
7	F	-0.079
8	F	-0.079
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081

<r²>	261.963
(<r²>)^1/2	16.185

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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