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	hartrees
Energy at 0K	-430.584684
Energy at 298.15K
HF Energy	-430.584684
Nuclear repulsion energy	340.935606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3120	0.00
2	A_g	1684	1625	0.00
3	A_g	1307	1261	0.00
4	A_g	1144	1104	0.00
5	A_g	876	846	0.00
6	A_g	453	438	0.00
7	A_u	965	931	0.00
8	A_u	434	419	0.00
9	B_1g	816	788	0.00
10	B_1u	3218	3106	4.96
11	B_1u	1553	1498	266.27
12	B_1u	1242	1199	152.78
13	B_1u	1020	984	3.04
14	B_1u	749	723	57.22
15	B_2g	947	914	0.00
16	B_2g	721	696	0.00
17	B_2g	385	372	0.00
18	B_2u	3233	3119	0.24
19	B_2u	1451	1400	1.07
20	B_2u	1379	1331	0.37
21	B_2u	1093	1055	14.98
22	B_2u	348	335	3.74
23	B_3g	3220	3108	0.00
24	B_3g	1674	1615	0.00
25	B_3g	1278	1233	0.00
26	B_3g	642	620	0.00
27	B_3g	443	428	0.00
28	B_3u	859	829	72.76
29	B_3u	527	508	14.55
30	B_3u	161	156	1.39

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.215	0.697
C4	-1.215	0.697
C5	-1.215	-0.697
C6	1.215	-0.697
F7	0.000	2.720
F8	0.000	-2.720
H9	2.147	1.264
H10	-2.147	1.264
H11	-2.147	-1.264
H12	2.147	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7476	1.3902	1.3902	2.4009	2.4009	1.3458	4.0933	2.1494	2.1494	3.4008	3.4008
C2	2.7476		2.4009	2.4009	1.3902	1.3902	4.0933	1.3458	3.4008	3.4008	2.1494	2.1494
C3	1.3902	2.4009		2.4291	2.8009	1.3946	2.3590	3.6263	1.0908	3.4085	3.8915	2.1715
C4	1.3902	2.4009	2.4291		1.3946	2.8009	2.3590	3.6263	3.4085	1.0908	2.1715	3.8915
C5	2.4009	1.3902	2.8009	1.3946		2.4291	3.6263	2.3590	3.8915	2.1715	1.0908	3.4085
C6	2.4009	1.3902	1.3946	2.8009	2.4291		3.6263	2.3590	2.1715	3.8915	3.4085	1.0908
F7	1.3458	4.0933	2.3590	2.3590	3.6263	3.6263		5.4391	2.5935	2.5935	4.5251	4.5251
F8	4.0933	1.3458	3.6263	3.6263	2.3590	2.3590	5.4391		4.5251	4.5251	2.5935	2.5935
H9	2.1494	3.4008	1.0908	3.4085	3.8915	2.1715	2.5935	4.5251		4.2931	4.9821	2.5280
H10	2.1494	3.4008	3.4085	1.0908	2.1715	3.8915	2.5935	4.5251	4.2931		2.5280	4.9821
H11	3.4008	2.1494	3.8915	2.1715	1.0908	3.4085	4.5251	2.5935	4.9821	2.5280		4.2931
H12	3.4008	2.1494	2.1715	3.8915	3.4085	1.0908	4.5251	2.5935	2.5280	4.9821	4.2931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.118	C1	C3	H9	119.580
C1	C4	C5	119.118	C1	C4	H10	119.580
C2	C5	C4	119.118	C2	C5	H11	119.580
C2	C6	C3	119.118	C2	C6	H12	119.580
C3	C1	C4	121.765	C3	C1	F7	119.118
C3	C6	H12	121.302	C4	C1	F7	119.118
C4	C5	H11	121.302	C5	C2	C6	121.765
C5	C2	F8	119.118	C5	C4	H10	121.302
C6	C2	F8	119.118	C6	C3	H9	121.302

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

using model chemistry: B3PW91/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	0.144
2	C	0.144
3	C	-0.015
4	C	-0.015
5	C	-0.015
6	C	-0.015
7	F	-0.171
8	F	-0.171
9	H	0.028
10	H	0.028
11	H	0.028
12	H	0.028

<r²>	255.226
(<r²>)^1/2	15.976

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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