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	hartrees
Energy at 0K	-430.888414
Energy at 298.15K	-430.893260
HF Energy	-430.888414
Nuclear repulsion energy	341.821999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3209	3104	0.00
2	A_g	1645	1592	0.00
3	A_g	1264	1223	0.00
4	A_g	1161	1124	0.00
5	A_g	867	839	0.00
6	A_g	457	442	0.00
7	A_u	970	938	0.00
8	A_u	438	423	0.00
9	B_1g	819	792	0.00
10	B_1u	3195	3091	4.47
11	B_1u	1539	1489	236.55
12	B_1u	1224	1184	213.83
13	B_1u	1030	997	1.32
14	B_1u	747	723	69.68
15	B_2g	956	925	0.00
16	B_2g	715	692	0.00
17	B_2g	375	363	0.00
18	B_2u	3208	3104	0.27
19	B_2u	1444	1397	0.52
20	B_2u	1327	1284	0.03
21	B_2u	1108	1072	10.72
22	B_2u	348	337	4.35
23	B_3g	3197	3093	0.00
24	B_3g	1650	1596	0.00
25	B_3g	1310	1267	0.00
26	B_3g	649	628	0.00
27	B_3g	449	435	0.00
28	B_3u	862	834	74.19
29	B_3u	521	504	19.11
30	B_3u	159	154	1.76

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
F7	0.000	2.715
F8	0.000	-2.715
H9	2.135	1.255
H10	-2.135	1.255
H11	-2.135	-1.255
H12	2.135	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7367	1.3854	1.3854	2.3928	2.3928	1.3464	4.0831	2.1380	2.1380	3.3826	3.3826
C2	2.7367		2.3928	2.3928	1.3854	1.3854	4.0831	1.3464	3.3826	3.3826	2.1380	2.1380
C3	1.3854	2.3928		2.4219	2.7929	1.3908	2.3546	3.6187	1.0805	3.3925	3.8731	2.1586
C4	1.3854	2.3928	2.4219		1.3908	2.7929	2.3546	3.6187	3.3925	1.0805	2.1586	3.8731
C5	2.3928	1.3854	2.7929	1.3908		2.4219	3.6187	2.3546	3.8731	2.1586	1.0805	3.3925
C6	2.3928	1.3854	1.3908	2.7929	2.4219		3.6187	2.3546	2.1586	3.8731	3.3925	1.0805
F7	1.3464	4.0831	2.3546	2.3546	3.6187	3.6187		5.4295	2.5861	2.5861	4.5078	4.5078
F8	4.0831	1.3464	3.6187	3.6187	2.3546	2.3546	5.4295		4.5078	4.5078	2.5861	2.5861
H9	2.1380	3.3826	1.0805	3.3925	3.8731	2.1586	2.5861	4.5078		4.2700	4.9535	2.5108
H10	2.1380	3.3826	3.3925	1.0805	2.1586	3.8731	2.5861	4.5078	4.2700		2.5108	4.9535
H11	3.3826	2.1380	3.8731	2.1586	1.0805	3.3925	4.5078	2.5861	4.9535	2.5108		4.2700
H12	3.3826	2.1380	2.1586	3.8731	3.3925	1.0805	4.5078	2.5861	2.5108	4.9535	4.2700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.062	C1	C3	H9	119.719
C1	C4	C5	119.062	C1	C4	H10	119.719
C2	C5	C4	119.062	C2	C5	H11	119.719
C2	C6	C3	119.062	C2	C6	H12	119.719
C3	C1	C4	121.877	C3	C1	F7	119.062
C3	C6	H12	121.220	C4	C1	F7	119.062
C4	C5	H11	121.220	C5	C2	C6	121.877
C5	C2	F8	119.062	C5	C4	H10	121.220
C6	C2	F8	119.062	C6	C3	H9	121.220

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.707
2	C	0.707
3	C	-0.555
4	C	-0.555
5	C	-0.555
6	C	-0.555
7	F	-0.469
8	F	-0.469
9	H	0.436
10	H	0.436
11	H	0.436
12	H	0.436

<r²>	254.865
(<r²>)^1/2	15.964

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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