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	hartrees
Energy at 0K	-430.687113
Energy at 298.15K
HF Energy	-430.687113
Nuclear repulsion energy	342.309494

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	3235	3235	0.00	266.39	0.18	0.30
2	A_g	1698	1698	0.00	5.52	0.64	0.78
3	A_g	1303	1303	0.00	20.24	0.11	0.20
4	A_g	1176	1176	0.00	6.10	0.66	0.79
5	A_g	880	880	0.00	31.32	0.09	0.17
6	A_g	461	461	0.00	4.88	0.47	0.64
7	A_u	969	969	0.00	0.00	0.00	0.00
8	A_u	439	439	0.00	0.00	0.00	0.00
9	B_1g	825	825	0.00	0.41	0.75	0.86
10	B_1u	3219	3219	7.89	0.00	0.00	0.00
11	B_1u	1570	1570	267.25	0.00	0.00	0.00
12	B_1u	1252	1252	178.51	0.00	0.00	0.00
13	B_1u	1038	1038	3.01	0.00	0.00	0.00
14	B_1u	756	756	63.93	0.00	0.00	0.00
15	B_2g	948	948	0.00	0.49	0.75	0.86
16	B_2g	717	717	0.00	0.26	0.75	0.86
17	B_2g	388	388	0.00	3.85	0.75	0.86
18	B_2u	3233	3233	3.02	0.00	0.18	0.30
19	B_2u	1468	1468	0.73	0.00	0.00	0.00
20	B_2u	1330	1330	0.45	0.00	0.15	0.25
21	B_2u	1120	1120	15.47	0.00	0.00	0.00
22	B_2u	353	353	4.70	0.00	0.00	0.00
23	B_3g	3221	3221	0.00	119.81	0.75	0.86
24	B_3g	1687	1687	0.00	7.91	0.75	0.86
25	B_3g	1314	1314	0.00	1.36	0.75	0.86
26	B_3g	655	655	0.00	7.56	0.75	0.86
27	B_3g	455	455	0.00	0.10	0.75	0.86
28	B_3u	866	866	98.88	0.00	0.00	0.00
29	B_3u	527	527	18.99	0.00	0.00	0.00
30	B_3u	163	163	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	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
F7	0.000	2.709
F8	0.000	-2.709
H9	2.136	1.256
H10	-2.136	1.256
H11	-2.136	-1.256
H12	2.136	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7324	1.3839	1.3839	2.3897	2.3897	1.3432	4.0756	2.1390	2.1390	3.3826	3.3826
C2	2.7324		2.3897	2.3897	1.3839	1.3839	4.0756	1.3432	3.3826	3.3826	2.1390	2.1390
C3	1.3839	2.3897		2.4200	2.7903	1.3891	2.3503	3.6126	1.0833	3.3930	3.8734	2.1597
C4	1.3839	2.3897	2.4200		1.3891	2.7903	2.3503	3.6126	3.3930	1.0833	2.1597	3.8734
C5	2.3897	1.3839	2.7903	1.3891		2.4200	3.6126	2.3503	3.8734	2.1597	1.0833	3.3930
C6	2.3897	1.3839	1.3891	2.7903	2.4200		3.6126	2.3503	2.1597	3.8734	3.3930	1.0833
F7	1.3432	4.0756	2.3503	2.3503	3.6126	3.6126		5.4188	2.5835	2.5835	4.5046	4.5046
F8	4.0756	1.3432	3.6126	3.6126	2.3503	2.3503	5.4188		4.5046	4.5046	2.5835	2.5835
H9	2.1390	3.3826	1.0833	3.3930	3.8734	2.1597	2.5835	4.5046		4.2724	4.9566	2.5129
H10	2.1390	3.3826	3.3930	1.0833	2.1597	3.8734	2.5835	4.5046	4.2724		2.5129	4.9566
H11	3.3826	2.1390	3.8734	2.1597	1.0833	3.3930	4.5046	2.5835	4.9566	2.5129		4.2724
H12	3.3826	2.1390	2.1597	3.8734	3.3930	1.0833	4.5046	2.5835	2.5129	4.9566	4.2724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.035	C1	C3	H9	119.720
C1	C4	C5	119.035	C1	C4	H10	119.720
C2	C5	C4	119.035	C2	C5	H11	119.720
C2	C6	C3	119.035	C2	C6	H12	119.720
C3	C1	C4	121.930	C3	C1	F7	119.035
C3	C6	H12	121.245	C4	C1	F7	119.035
C4	C5	H11	121.245	C5	C2	C6	121.930
C5	C2	F8	119.035	C5	C4	H10	121.245
C6	C2	F8	119.035	C6	C3	H9	121.245

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

using model chemistry: wB97X-D/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	0.316
2	C	0.316
3	C	-0.277
4	C	-0.277
5	C	-0.277
6	C	-0.277
7	F	-0.236
8	F	-0.236
9	H	0.237
10	H	0.237
11	H	0.237
12	H	0.237

<r²>	253.671
(<r²>)^1/2	15.927

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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