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	hartrees
Energy at 0K	-430.828236
Energy at 298.15K
HF Energy	-430.828236
Nuclear repulsion energy	341.157089

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	3210	3102	0.00	284.81	0.18	0.30
2	A_g	1658	1602	0.00	6.10	0.64	0.78
3	A_g	1274	1231	0.00	19.62	0.11	0.20
4	A_g	1165	1126	0.00	6.21	0.65	0.79
5	A_g	867	838	0.00	31.80	0.09	0.17
6	A_g	456	441	0.00	5.03	0.45	0.62
7	A_u	947	915	0.00	0.00	0.00	0.00
8	A_u	435	421	0.00	0.00	0.00	0.00
9	B_1g	809	782	0.00	0.72	0.75	0.86
10	B_1u	3196	3088	9.13	0.00	0.00	0.00
11	B_1u	1547	1495	237.75	0.00	0.00	0.00
12	B_1u	1232	1190	186.61	0.00	0.00	0.00
13	B_1u	1029	994	1.63	0.00	0.00	0.00
14	B_1u	745	720	64.48	0.00	0.00	0.00
15	B_2g	930	899	0.00	0.80	0.75	0.86
16	B_2g	705	681	0.00	0.30	0.75	0.86
17	B_2g	380	367	0.00	3.78	0.75	0.86
18	B_2u	3209	3101	4.28	0.00	0.00	0.00
19	B_2u	1448	1399	0.45	0.00	0.00	0.00
20	B_2u	1331	1287	0.09	0.00	0.00	0.00
21	B_2u	1110	1073	14.54	0.00	0.00	0.00
22	B_2u	346	334	4.69	0.00	0.00	0.00
23	B_3g	3198	3090	0.00	130.15	0.75	0.86
24	B_3g	1652	1597	0.00	7.71	0.75	0.86
25	B_3g	1307	1263	0.00	1.52	0.75	0.86
26	B_3g	649	627	0.00	7.58	0.75	0.86
27	B_3g	447	432	0.00	0.16	0.75	0.86
28	B_3u	852	823	91.46	0.00	0.00	0.00
29	B_3u	519	502	17.63	0.00	0.00	0.00
30	B_3u	161	155	1.59	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.721
F8	0.000	-2.721
H9	2.139	1.260
H10	-2.139	1.260
H11	-2.139	-1.260
H12	2.139	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7384	1.3873	1.3873	2.3956	2.3956	1.3519	4.0903	2.1418	2.1418	3.3890	3.3890
C2	2.7384		2.3956	2.3956	1.3873	1.3873	4.0903	1.3519	3.3890	3.3890	2.1418	2.1418
C3	1.3873	2.3956		2.4265	2.7979	1.3930	2.3603	3.6266	1.0835	3.3992	3.8812	2.1640
C4	1.3873	2.3956	2.4265		1.3930	2.7979	2.3603	3.6266	3.3992	1.0835	2.1640	3.8812
C5	2.3956	1.3873	2.7979	1.3930		2.4265	3.6266	2.3603	3.8812	2.1640	1.0835	3.3992
C6	2.3956	1.3873	1.3930	2.7979	2.4265		3.6266	2.3603	2.1640	3.8812	3.3992	1.0835
F7	1.3519	4.0903	2.3603	2.3603	3.6266	3.6266		5.4422	2.5907	2.5907	4.5190	4.5190
F8	4.0903	1.3519	3.6266	3.6266	2.3603	2.3603	5.4422		4.5190	4.5190	2.5907	2.5907
H9	2.1418	3.3890	1.0835	3.3992	3.8812	2.1640	2.5907	4.5190		4.2780	4.9646	2.5191
H10	2.1418	3.3890	3.3992	1.0835	2.1640	3.8812	2.5907	4.5190	4.2780		2.5191	4.9646
H11	3.3890	2.1418	3.8812	2.1640	1.0835	3.3992	4.5190	2.5907	4.9646	2.5191		4.2780
H12	3.3890	2.1418	2.1640	3.8812	3.3992	1.0835	4.5190	2.5907	2.5191	4.9646	4.2780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.006	C1	C3	H9	119.685
C1	C4	C5	119.006	C1	C4	H10	119.685
C2	C5	C4	119.006	C2	C5	H11	119.685
C2	C6	C3	119.006	C2	C6	H12	119.685
C3	C1	C4	121.988	C3	C1	F7	119.006
C3	C6	H12	121.308	C4	C1	F7	119.006
C4	C5	H11	121.308	C5	C2	C6	121.988
C5	C2	F8	119.006	C5	C4	H10	121.308
C6	C2	F8	119.006	C6	C3	H9	121.308

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

using model chemistry: B3LYP/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	-0.259
4	C	-0.259
5	C	-0.259
6	C	-0.259
7	F	-0.238
8	F	-0.238
9	H	0.220
10	H	0.220
11	H	0.220
12	H	0.220

<r²>	255.468
(<r²>)^1/2	15.983

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

using model chemistry: B3LYP/6-311G*

States and conformations

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