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	hartrees
Energy at 0K	-424.877578
Energy at 298.15K
HF Energy	-424.877578
Nuclear repulsion energy	335.450262

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	3493	3092	0.00	147.37	0.18	0.31
2	A_g	1784	1579	0.00	23.81	0.74	0.85
3	A_g	1439	1273	0.00	7.08	0.33	0.49
4	A_g	1232	1091	0.00	10.36	0.67	0.80
5	A_g	900	797	0.00	26.15	0.10	0.18
6	A_g	455	403	0.00	3.25	0.49	0.65
7	A_u	1022	905	0.00	0.00	0.00	0.00
8	A_u	432	383	0.00	0.00	0.00	0.00
9	B_1g	871	771	0.00	5.58	0.75	0.86
10	B_1u	3474	3075	2.92	0.00	0.00	0.00
11	B_1u	1667	1475	191.82	0.00	0.00	0.00
12	B_1u	1386	1226	36.92	0.00	0.00	0.00
13	B_1u	1058	936	0.68	0.00	0.00	0.00
14	B_1u	780	690	8.82	0.00	0.00	0.00
15	B_2g	995	881	0.00	2.74	0.75	0.86
16	B_2g	734	649	0.00	0.00	0.75	0.86
17	B_2g	376	333	0.00	1.32	0.75	0.86
18	B_2u	3491	3090	30.48	0.00	0.00	0.00
19	B_2u	1534	1358	0.00	0.00	0.00	0.00
20	B_2u	1320	1168	8.45	0.00	0.00	0.00
21	B_2u	1173	1038	3.04	0.00	0.00	0.00
22	B_2u	340	301	1.33	0.00	0.00	0.00
23	B_3g	3479	3079	0.00	83.07	0.75	0.86
24	B_3g	1689	1495	0.00	4.30	0.75	0.86
25	B_3g	1373	1215	0.00	2.92	0.75	0.86
26	B_3g	666	589	0.00	6.12	0.75	0.86
27	B_3g	439	388	0.00	0.51	0.75	0.86
28	B_3u	859	760	48.02	0.00	0.00	0.00
29	B_3u	525	465	3.40	0.00	0.00	0.00
30	B_3u	157	139	0.12	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.410
C2	0.000	-1.410
C3	1.229	0.699
C4	-1.229	0.699
C5	-1.229	-0.699
C6	1.229	-0.699
F7	0.000	2.778
F8	0.000	-2.778
H9	2.173	1.257
H10	-2.173	1.257
H11	-2.173	-1.257
H12	2.173	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8193	1.4193	1.4193	2.4407	2.4407	1.3680	4.1873	2.1787	2.1787	3.4400	3.4400
C2	2.8193		2.4407	2.4407	1.4193	1.4193	4.1873	1.3680	3.4400	3.4400	2.1787	2.1787
C3	1.4193	2.4407		2.4574	2.8275	1.3985	2.4145	3.6876	1.0969	3.4475	3.9243	2.1723
C4	1.4193	2.4407	2.4574		1.3985	2.8275	2.4145	3.6876	3.4475	1.0969	2.1723	3.9243
C5	2.4407	1.4193	2.8275	1.3985		2.4574	3.6876	2.4145	3.9243	2.1723	1.0969	3.4475
C6	2.4407	1.4193	1.3985	2.8275	2.4574		3.6876	2.4145	2.1723	3.9243	3.4475	1.0969
F7	1.3680	4.1873	2.4145	2.4145	3.6876	3.6876		5.5553	2.6526	2.6526	4.5827	4.5827
F8	4.1873	1.3680	3.6876	3.6876	2.4145	2.4145	5.5553		4.5827	4.5827	2.6526	2.6526
H9	2.1787	3.4400	1.0969	3.4475	3.9243	2.1723	2.6526	4.5827		4.3467	5.0212	2.5138
H10	2.1787	3.4400	3.4475	1.0969	2.1723	3.9243	2.6526	4.5827	4.3467		2.5138	5.0212
H11	3.4400	2.1787	3.9243	2.1723	1.0969	3.4475	4.5827	2.6526	5.0212	2.5138		4.3467
H12	3.4400	2.1787	2.1723	3.9243	3.4475	1.0969	4.5827	2.6526	2.5138	5.0212	4.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	120.036	C1	C3	H9	119.408
C1	C4	C5	120.036	C1	C4	H10	119.408
C2	C5	C4	120.036	C2	C5	H11	119.408
C2	C6	C3	120.036	C2	C6	H12	119.408
C3	C1	C4	119.928	C3	C1	F7	120.036
C3	C6	H12	120.556	C4	C1	F7	120.036
C4	C5	H11	120.556	C5	C2	C6	119.928
C5	C2	F8	120.036	C5	C4	H10	120.556
C6	C2	F8	120.036	C6	C3	H9	120.556

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

using model chemistry: B3PW91/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	0.087
2	C	0.087
3	C	-0.103
4	C	-0.103
5	C	-0.103
6	C	-0.103
7	F	-0.063
8	F	-0.063
9	H	0.091
10	H	0.091
11	H	0.091
12	H	0.091

<r²>	260.671
(<r²>)^1/2	16.145

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

using model chemistry: B3PW91/STO-3G

States and conformations

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