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	hartrees
Energy at 0K	-430.292542
Energy at 298.15K
HF Energy	-430.292542
Nuclear repulsion energy	341.859334

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	3258	3098	0.00	267.58	0.16	0.27
2	A_g	1703	1620	0.00	6.90	0.68	0.81
3	A_g	1332	1267	0.00	14.77	0.17	0.29
4	A_g	1172	1114	0.00	8.51	0.69	0.82
5	A_g	887	843	0.00	31.95	0.10	0.17
6	A_g	457	435	0.00	4.38	0.47	0.64
7	A_u	953	907	0.00	0.00	0.00	0.00
8	A_u	436	415	0.00	0.00	0.00	0.00
9	B_1g	817	777	0.00	4.74	0.75	0.86
10	B_1u	3244	3085	6.31	0.00	0.00	0.00
11	B_1u	1580	1503	266.54	0.00	0.00	0.00
12	B_1u	1272	1210	150.30	0.00	0.00	0.00
13	B_1u	1035	985	2.68	0.00	0.00	0.00
14	B_1u	759	722	48.66	0.00	0.00	0.00
15	B_2g	933	887	0.00	2.72	0.75	0.86
16	B_2g	696	662	0.00	0.18	0.75	0.86
17	B_2g	385	366	0.00	4.14	0.75	0.86
18	B_2u	3257	3098	1.32	0.00	0.00	0.00
19	B_2u	1472	1400	0.67	0.00	0.00	0.00
20	B_2u	1381	1313	0.59	0.00	0.00	0.00
21	B_2u	1117	1062	13.40	0.00	0.00	0.00
22	B_2u	350	333	3.90	0.00	0.00	0.00
23	B_3g	3246	3087	0.00	123.59	0.75	0.86
24	B_3g	1688	1606	0.00	7.11	0.75	0.86
25	B_3g	1308	1244	0.00	2.17	0.75	0.86
26	B_3g	649	617	0.00	7.48	0.75	0.86
27	B_3g	447	425	0.00	0.09	0.75	0.86
28	B_3u	849	808	85.77	0.00	0.00	0.00
29	B_3u	521	496	10.69	0.00	0.00	0.00
30	B_3u	163	155	1.30	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.711
F8	0.000	-2.711
H9	2.139	1.260
H10	-2.139	1.260
H11	-2.139	-1.260
H12	2.139	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7383	1.3874	1.3874	2.3947	2.3947	1.3418	4.0802	2.1420	2.1420	3.3896	3.3896
C2	2.7383		2.3947	2.3947	1.3874	1.3874	4.0802	1.3418	3.3896	3.3896	2.1420	2.1420
C3	1.3874	2.3947		2.4259	2.7965	1.3912	2.3522	3.6161	1.0848	3.3994	3.8810	2.1641
C4	1.3874	2.3947	2.4259		1.3912	2.7965	2.3522	3.6161	3.3994	1.0848	2.1641	3.8810
C5	2.3947	1.3874	2.7965	1.3912		2.4259	3.6161	2.3522	3.8810	2.1641	1.0848	3.3994
C6	2.3947	1.3874	1.3912	2.7965	2.4259		3.6161	2.3522	2.1641	3.8810	3.3994	1.0848
F7	1.3418	4.0802	2.3522	2.3522	3.6161	3.6161		5.4220	2.5848	2.5848	4.5107	4.5107
F8	4.0802	1.3418	3.6161	3.6161	2.3522	2.3522	5.4220		4.5107	4.5107	2.5848	2.5848
H9	2.1420	3.3896	1.0848	3.3994	3.8810	2.1641	2.5848	4.5107		4.2784	4.9656	2.5204
H10	2.1420	3.3896	3.3994	1.0848	2.1641	3.8810	2.5848	4.5107	4.2784		2.5204	4.9656
H11	3.3896	2.1420	3.8810	2.1641	1.0848	3.3994	4.5107	2.5848	4.9656	2.5204		4.2784
H12	3.3896	2.1420	2.1641	3.8810	3.3994	1.0848	4.5107	2.5848	2.5204	4.9656	4.2784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.043	C1	C3	H9	119.593
C1	C4	C5	119.043	C1	C4	H10	119.593
C2	C5	C4	119.043	C2	C5	H11	119.593
C2	C6	C3	119.043	C2	C6	H12	119.593
C3	C1	C4	121.913	C3	C1	F7	119.043
C3	C6	H12	121.363	C4	C1	F7	119.043
C4	C5	H11	121.363	C5	C2	C6	121.913
C5	C2	F8	119.043	C5	C4	H10	121.363
C6	C2	F8	119.043	C6	C3	H9	121.363

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

using model chemistry: HSEh1PBE/6-31G*

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	0.384
2	C	0.384
3	C	-0.236
4	C	-0.236
5	C	-0.236
6	C	-0.236
7	F	-0.297
8	F	-0.297
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193

<r²>	253.590
(<r²>)^1/2	15.925

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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