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	hartrees
Energy at 0K	-426.065787
Energy at 298.15K
HF Energy	-426.065787
Nuclear repulsion energy	342.970944

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	3419	3086	0.00	226.86	0.16	0.27
2	A_g	1814	1637	0.00	4.73	0.75	0.86
3	A_g	1414	1277	0.00	15.68	0.24	0.38
4	A_g	1294	1168	0.00	7.10	0.73	0.85
5	A_g	936	845	0.00	30.64	0.12	0.21
6	A_g	504	455	0.00	5.11	0.43	0.60
7	A_u	1180	1065	0.00	0.00	0.00	0.00
8	A_u	507	458	0.00	0.00	0.00	0.00
9	B_1g	990	893	0.00	4.36	0.75	0.86
10	B_1u	3402	3071	2.18	0.00	0.75	0.86
11	B_1u	1714	1547	215.72	0.00	0.75	0.00
12	B_1u	1388	1253	106.74	0.00	0.75	0.86
13	B_1u	1131	1021	1.36	0.00	0.00	0.00
14	B_1u	814	734	43.50	0.00	0.75	0.86
15	B_2g	1171	1057	0.00	1.37	0.75	0.86
16	B_2g	845	763	0.00	0.06	0.75	0.86
17	B_2g	440	397	0.00	4.47	0.75	0.86
18	B_2u	3416	3084	0.04	0.00	0.15	0.27
19	B_2u	1566	1414	0.00	0.00	0.74	0.85
20	B_2u	1298	1171	0.12	0.00	0.73	0.85
21	B_2u	1211	1093	14.84	0.00	0.16	0.27
22	B_2u	357	323	8.09	0.00	0.00	0.00
23	B_3g	3403	3072	0.00	106.84	0.75	0.86
24	B_3g	1773	1601	0.00	13.58	0.75	0.86
25	B_3g	1455	1313	0.00	0.69	0.75	0.86
26	B_3g	728	657	0.00	7.00	0.75	0.86
27	B_3g	474	427	0.00	0.26	0.75	0.86
28	B_3u	1023	923	172.00	0.00	0.00	0.00
29	B_3u	604	545	13.93	0.00	0.00	0.00
30	B_3u	184	166	4.15	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.198	0.691
C4	-1.198	0.691
C5	-1.198	-0.691
C6	1.198	-0.691
F7	0.000	2.722
F8	0.000	-2.722
H9	2.113	1.244
H10	-2.113	1.244
H11	-2.113	-1.244
H12	2.113	-1.244

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7272	1.3744	1.3744	2.3781	2.3781	1.3581	4.0852	2.1165	2.1165	3.3561	3.3561
C2	2.7272		2.3781	2.3781	1.3744	1.3744	4.0852	1.3581	3.3561	3.3561	2.1165	2.1165
C3	1.3744	2.3781		2.3966	2.7660	1.3810	2.3583	3.6165	1.0690	3.3573	3.8349	2.1397
C4	1.3744	2.3781	2.3966		1.3810	2.7660	2.3583	3.6165	3.3573	1.0690	2.1397	3.8349
C5	2.3781	1.3744	2.7660	1.3810		2.3966	3.6165	2.3583	3.8349	2.1397	1.0690	3.3573
C6	2.3781	1.3744	1.3810	2.7660	2.3966		3.6165	2.3583	2.1397	3.8349	3.3573	1.0690
F7	1.3581	4.0852	2.3583	2.3583	3.6165	3.6165		5.4433	2.5786	2.5786	4.4932	4.4932
F8	4.0852	1.3581	3.6165	3.6165	2.3583	2.3583	5.4433		4.4932	4.4932	2.5786	2.5786
H9	2.1165	3.3561	1.0690	3.3573	3.8349	2.1397	2.5786	4.4932		4.2261	4.9038	2.4875
H10	2.1165	3.3561	3.3573	1.0690	2.1397	3.8349	2.5786	4.4932	4.2261		2.4875	4.9038
H11	3.3561	2.1165	3.8349	2.1397	1.0690	3.3573	4.4932	2.5786	4.9038	2.4875		4.2261
H12	3.3561	2.1165	2.1397	3.8349	3.3573	1.0690	4.4932	2.5786	2.4875	4.9038	4.2261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.323	C1	C3	H9	119.514
C1	C4	C5	119.323	C1	C4	H10	119.514
C2	C5	C4	119.323	C2	C5	H11	119.514
C2	C6	C3	119.323	C2	C6	H12	119.514
C3	C1	C4	121.355	C3	C1	F7	119.323
C3	C6	H12	121.164	C4	C1	F7	119.323
C4	C5	H11	121.164	C5	C2	C6	121.355
C5	C2	F8	119.323	C5	C4	H10	121.164
C6	C2	F8	119.323	C6	C3	H9	121.164

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

using model chemistry: HF/3-21G*

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	0.390
2	C	0.390
3	C	-0.275
4	C	-0.275
5	C	-0.275
6	C	-0.275
7	F	-0.407
8	F	-0.407
9	H	0.284
10	H	0.284
11	H	0.284
12	H	0.284

<r²>	254.365
(<r²>)^1/2	15.949

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

using model chemistry: HF/3-21G*

States and conformations

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