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	hartrees
Energy at 0K	-424.948625
Energy at 298.15K
HF Energy	-424.948625
Nuclear repulsion energy	336.208264

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	3520	3094	0.00	145.22	0.18	0.31
2	A_g	1803	1585	0.00	24.21	0.74	0.85
3	A_g	1453	1277	0.00	7.19	0.30	0.46
4	A_g	1240	1090	0.00	10.48	0.67	0.80
5	A_g	910	800	0.00	25.65	0.10	0.18
6	A_g	458	403	0.00	3.13	0.49	0.66
7	A_u	1035	910	0.00	0.00	0.00	0.00
8	A_u	437	384	0.00	0.00	0.00	0.00
9	B_1g	882	775	0.00	5.55	0.75	0.86
10	B_1u	3501	3077	3.51	0.00	0.00	0.00
11	B_1u	1684	1480	195.57	0.00	0.00	0.00
12	B_1u	1397	1228	35.56	0.00	0.00	0.00
13	B_1u	1067	938	0.57	0.00	0.00	0.00
14	B_1u	786	691	8.88	0.00	0.00	0.00
15	B_2g	1008	886	0.00	2.75	0.75	0.86
16	B_2g	744	654	0.00	0.00	0.75	0.86
17	B_2g	381	335	0.00	1.34	0.75	0.86
18	B_2u	3518	3092	33.70	0.00	0.00	0.00
19	B_2u	1547	1360	0.00	0.00	0.00	0.00
20	B_2u	1326	1165	8.66	0.00	0.00	0.00
21	B_2u	1181	1038	3.03	0.00	0.00	0.00
22	B_2u	342	301	1.51	0.00	0.00	0.00
23	B_3g	3506	3081	0.00	82.09	0.75	0.86
24	B_3g	1709	1502	0.00	4.50	0.75	0.86
25	B_3g	1382	1215	0.00	2.91	0.75	0.86
26	B_3g	671	590	0.00	6.07	0.75	0.86
27	B_3g	441	387	0.00	0.50	0.75	0.86
28	B_3u	870	765	48.60	0.00	0.00	0.00
29	B_3u	531	467	3.16	0.00	0.00	0.00
30	B_3u	159	140	0.17	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.406
C2	0.000	-1.406
C3	1.226	0.698
C4	-1.226	0.698
C5	-1.226	-0.698
C6	1.226	-0.698
F7	0.000	2.771
F8	0.000	-2.771
H9	2.168	1.255
H10	-2.168	1.255
H11	-2.168	-1.255
H12	2.168	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8123	1.4157	1.4157	2.4351	2.4351	1.3652	4.1776	2.1737	2.1737	3.4328	3.4328
C2	2.8123		2.4351	2.4351	1.4157	1.4157	4.1776	1.3652	3.4328	3.4328	2.1737	2.1737
C3	1.4157	2.4351		2.4515	2.8210	1.3958	2.4087	3.6795	1.0950	3.4396	3.9159	2.1685
C4	1.4157	2.4351	2.4515		1.3958	2.8210	2.4087	3.6795	3.4396	1.0950	2.1685	3.9159
C5	2.4351	1.4157	2.8210	1.3958		2.4515	3.6795	2.4087	3.9159	2.1685	1.0950	3.4396
C6	2.4351	1.4157	1.3958	2.8210	2.4515		3.6795	2.4087	2.1685	3.9159	3.4396	1.0950
F7	1.3652	4.1776	2.4087	2.4087	3.6795	3.6795		5.5428	2.6461	2.6461	4.5732	4.5732
F8	4.1776	1.3652	3.6795	3.6795	2.4087	2.4087	5.5428		4.5732	4.5732	2.6461	2.6461
H9	2.1737	3.4328	1.0950	3.4396	3.9159	2.1685	2.6461	4.5732		4.3369	5.0109	2.5100
H10	2.1737	3.4328	3.4396	1.0950	2.1685	3.9159	2.6461	4.5732	4.3369		2.5100	5.0109
H11	3.4328	2.1737	3.9159	2.1685	1.0950	3.4396	4.5732	2.6461	5.0109	2.5100		4.3369
H12	3.4328	2.1737	2.1685	3.9159	3.4396	1.0950	4.5732	2.6461	2.5100	5.0109	4.3369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	120.021	C1	C3	H9	119.397
C1	C4	C5	120.021	C1	C4	H10	119.397
C2	C5	C4	120.021	C2	C5	H11	119.397
C2	C6	C3	120.021	C2	C6	H12	119.397
C3	C1	C4	119.957	C3	C1	F7	120.021
C3	C6	H12	120.581	C4	C1	F7	120.021
C4	C5	H11	120.581	C5	C2	C6	119.957
C5	C2	F8	120.021	C5	C4	H10	120.581
C6	C2	F8	120.021	C6	C3	H9	120.581

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

using model chemistry: mPW1PW91/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	0.090
2	C	0.090
3	C	-0.103
4	C	-0.103
5	C	-0.103
6	C	-0.103
7	F	-0.068
8	F	-0.068
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	259.657
(<r²>)^1/2	16.114

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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