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	hartrees
Energy at 0K	-430.727315
Energy at 298.15K
HF Energy	-430.727315
Nuclear repulsion energy	342.514196

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	3239	3099	0.00	276.74	0.17	0.30
2	A_g	1687	1614	0.00	5.69	0.63	0.78
3	A_g	1306	1250	0.00	20.54	0.11	0.20
4	A_g	1161	1111	0.00	6.37	0.67	0.80
5	A_g	879	841	0.00	32.51	0.09	0.17
6	A_g	458	438	0.00	4.73	0.47	0.64
7	A_u	965	924	0.00	0.00	0.00	0.00
8	A_u	436	417	0.00	0.00	0.00	0.00
9	B_1g	818	783	0.00	0.37	0.75	0.86
10	B_1u	3225	3085	4.84	0.00	0.00	0.00
11	B_1u	1560	1493	273.77	0.00	0.00	0.00
12	B_1u	1248	1194	171.15	0.00	0.00	0.00
13	B_1u	1029	985	3.15	0.00	0.00	0.00
14	B_1u	756	723	60.24	0.00	0.00	0.00
15	B_2g	937	897	0.00	0.41	0.75	0.86
16	B_2g	711	680	0.00	0.32	0.75	0.86
17	B_2g	385	369	0.00	3.73	0.75	0.86
18	B_2u	3239	3098	0.27	0.00	0.00	0.00
19	B_2u	1459	1396	0.90	0.00	0.00	0.00
20	B_2u	1362	1303	0.29	0.00	0.00	0.00
21	B_2u	1108	1060	14.99	0.00	0.00	0.00
22	B_2u	351	335	4.50	0.00	0.00	0.00
23	B_3g	3227	3087	0.00	123.54	0.75	0.86
24	B_3g	1680	1607	0.00	7.97	0.75	0.86
25	B_3g	1298	1241	0.00	1.56	0.75	0.86
26	B_3g	649	621	0.00	7.70	0.75	0.86
27	B_3g	448	429	0.00	0.08	0.75	0.86
28	B_3u	860	823	89.28	0.00	0.00	0.00
29	B_3u	525	502	18.58	0.00	0.00	0.00
30	B_3u	162	155	1.58	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.210	0.694
C4	-1.210	0.694
C5	-1.210	-0.694
C6	1.210	-0.694
F7	0.000	2.708
F8	0.000	-2.708
H9	2.134	1.257
H10	-2.134	1.257
H11	-2.134	-1.257
H12	2.134	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7314	1.3835	1.3835	2.3888	2.3888	1.3418	4.0732	2.1363	2.1363	3.3811	3.3811
C2	2.7314		2.3888	2.3888	1.3835	1.3835	4.0732	1.3418	3.3811	3.3811	2.1363	2.1363
C3	1.3835	2.3888		2.4192	2.7893	1.3885	2.3487	3.6104	1.0820	3.3902	3.8710	2.1592
C4	1.3835	2.3888	2.4192		1.3885	2.7893	2.3487	3.6104	3.3902	1.0820	2.1592	3.8710
C5	2.3888	1.3835	2.7893	1.3885		2.4192	3.6104	2.3487	3.8710	2.1592	1.0820	3.3902
C6	2.3888	1.3835	1.3885	2.7893	2.4192		3.6104	2.3487	2.1592	3.8710	3.3902	1.0820
F7	1.3418	4.0732	2.3487	2.3487	3.6104	3.6104		5.4150	2.5798	2.5798	4.5024	4.5024
F8	4.0732	1.3418	3.6104	3.6104	2.3487	2.3487	5.4150		4.5024	4.5024	2.5798	2.5798
H9	2.1363	3.3811	1.0820	3.3902	3.8710	2.1592	2.5798	4.5024		4.2671	4.9529	2.5145
H10	2.1363	3.3811	3.3902	1.0820	2.1592	3.8710	2.5798	4.5024	4.2671		2.5145	4.9529
H11	3.3811	2.1363	3.8710	2.1592	1.0820	3.3902	4.5024	2.5798	4.9529	2.5145		4.2671
H12	3.3811	2.1363	2.1592	3.8710	3.3902	1.0820	4.5024	2.5798	2.5145	4.9529	4.2671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.035	C1	C3	H9	119.610
C1	C4	C5	119.035	C1	C4	H10	119.610
C2	C5	C4	119.035	C2	C5	H11	119.610
C2	C6	C3	119.035	C2	C6	H12	119.610
C3	C1	C4	121.929	C3	C1	F7	119.035
C3	C6	H12	121.355	C4	C1	F7	119.035
C4	C5	H11	121.355	C5	C2	C6	121.929
C5	C2	F8	119.035	C5	C4	H10	121.355
C6	C2	F8	119.035	C6	C3	H9	121.355

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

using model chemistry: mPW1PW91/6-311G**

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	0.248
2	C	0.248
3	C	-0.137
4	C	-0.137
5	C	-0.137
6	C	-0.137
7	F	-0.233
8	F	-0.233
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129

<r²>	253.340
(<r²>)^1/2	15.917

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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