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	hartrees
Energy at 0K	-430.586540
Energy at 298.15K
HF Energy	-430.586540
Nuclear repulsion energy	341.905220

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	3257	3257	0.00	266.99	0.15	0.27
2	A_g	1710	1710	0.00	6.61	0.69	0.82
3	A_g	1329	1329	0.00	15.75	0.16	0.28
4	A_g	1174	1174	0.00	9.17	0.69	0.82
5	A_g	888	888	0.00	31.86	0.10	0.18
6	A_g	460	460	0.00	4.43	0.47	0.64
7	A_u	972	972	0.00	0.00	0.00	0.00
8	A_u	439	439	0.00	0.00	0.00	0.00
9	B_1g	828	828	0.00	5.14	0.75	0.86
10	B_1u	3242	3242	5.73	0.00	0.00	0.00
11	B_1u	1581	1581	266.16	0.00	0.00	0.00
12	B_1u	1273	1273	150.71	0.00	0.00	0.00
13	B_1u	1037	1037	2.59	0.00	0.00	0.00
14	B_1u	760	760	51.68	0.00	0.00	0.00
15	B_2g	946	946	0.00	2.85	0.75	0.86
16	B_2g	703	703	0.00	0.14	0.75	0.86
17	B_2g	388	388	0.00	4.19	0.75	0.86
18	B_2u	3256	3256	1.23	0.00	0.16	0.27
19	B_2u	1474	1474	0.78	0.00	0.00	0.00
20	B_2u	1347	1347	1.12	0.00	0.19	0.32
21	B_2u	1120	1120	13.68	0.00	0.00	0.00
22	B_2u	354	354	4.03	0.00	0.00	0.00
23	B_3g	3244	3244	0.00	123.58	0.75	0.86
24	B_3g	1696	1696	0.00	7.70	0.75	0.86
25	B_3g	1309	1309	0.00	2.22	0.75	0.86
26	B_3g	654	654	0.00	7.41	0.75	0.86
27	B_3g	454	454	0.00	0.10	0.75	0.86
28	B_3u	857	857	85.89	0.00	0.00	0.00
29	B_3u	525	525	10.10	0.00	0.00	0.00
30	B_3u	164	164	1.55	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.711
F8	0.000	-2.711
H9	2.139	1.259
H10	-2.139	1.259
H11	-2.139	-1.259
H12	2.139	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7362	1.3870	1.3870	2.3937	2.3937	1.3426	4.0788	2.1416	2.1416	3.3874	3.3874
C2	2.7362		2.3937	2.3937	1.3870	1.3870	4.0788	1.3426	3.3874	3.3874	2.1416	2.1416
C3	1.3870	2.3937		2.4261	2.7966	1.3911	2.3521	3.6158	1.0836	3.3988	3.8799	2.1624
C4	1.3870	2.3937	2.4261		1.3911	2.7966	2.3521	3.6158	3.3988	1.0836	2.1624	3.8799
C5	2.3937	1.3870	2.7966	1.3911		2.4261	3.6158	2.3521	3.8799	2.1624	1.0836	3.3988
C6	2.3937	1.3870	1.3911	2.7966	2.4261		3.6158	2.3521	2.1624	3.8799	3.3988	1.0836
F7	1.3426	4.0788	2.3521	2.3521	3.6158	3.6158		5.4214	2.5851	2.5851	4.5089	4.5089
F8	4.0788	1.3426	3.6158	3.6158	2.3521	2.3521	5.4214		4.5089	4.5089	2.5851	2.5851
H9	2.1416	3.3874	1.0836	3.3988	3.8799	2.1624	2.5851	4.5089		4.2776	4.9633	2.5173
H10	2.1416	3.3874	3.3988	1.0836	2.1624	3.8799	2.5851	4.5089	4.2776		2.5173	4.9633
H11	3.3874	2.1416	3.8799	2.1624	1.0836	3.3988	4.5089	2.5851	4.9633	2.5173		4.2776
H12	3.3874	2.1416	2.1624	3.8799	3.3988	1.0836	4.5089	2.5851	2.5173	4.9633	4.2776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.006	C1	C3	H9	119.683
C1	C4	C5	119.006	C1	C4	H10	119.683
C2	C5	C4	119.006	C2	C5	H11	119.683
C2	C6	C3	119.006	C2	C6	H12	119.683
C3	C1	C4	121.989	C3	C1	F7	119.006
C3	C6	H12	121.312	C4	C1	F7	119.006
C4	C5	H11	121.312	C5	C2	C6	121.989
C5	C2	F8	119.006	C5	C4	H10	121.312
C6	C2	F8	119.006	C6	C3	H9	121.312

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

using model chemistry: wB97X-D/6-31G**

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	0.362
2	C	0.362
3	C	-0.181
4	C	-0.181
5	C	-0.181
6	C	-0.181
7	F	-0.303
8	F	-0.303
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152

<r²>	253.539
(<r²>)^1/2	15.923

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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