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	hartrees
Energy at 0K	-428.435792
Energy at 298.15K
HF Energy	-428.435792
Nuclear repulsion energy	345.240644

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	3371	3052	0.00	251.55	0.15	0.27
2	A_g	1811	1640	0.00	3.90	0.74	0.85
3	A_g	1406	1273	0.00	18.32	0.15	0.26
4	A_g	1245	1128	0.00	8.36	0.73	0.84
5	A_g	930	842	0.00	32.95	0.08	0.15
6	A_g	488	442	0.00	4.09	0.44	0.61
7	A_u	1075	973	0.00	0.00	0.00	0.00
8	A_u	476	431	0.00	0.00	0.00	0.00
9	B_1g	926	838	0.00	1.65	0.75	0.86
10	B_1u	3354	3037	8.82	0.00	0.75	0.86
11	B_1u	1685	1525	292.94	0.00	0.00	0.00
12	B_1u	1361	1232	179.82	0.00	0.75	0.86
13	B_1u	1098	994	1.60	0.00	0.00	0.00
14	B_1u	807	731	55.89	0.00	0.75	0.86
15	B_2g	1067	966	0.00	0.88	0.75	0.86
16	B_2g	791	716	0.00	0.12	0.75	0.86
17	B_2g	424	384	0.00	4.15	0.75	0.86
18	B_2u	3370	3051	4.60	0.00	0.16	0.27
19	B_2u	1556	1409	0.02	0.00	0.00	0.00
20	B_2u	1249	1131	0.40	0.00	0.75	0.86
21	B_2u	1152	1043	19.58	0.00	0.00	0.00
22	B_2u	377	341	5.05	0.00	0.00	0.00
23	B_3g	3356	3039	0.00	113.90	0.75	0.86
24	B_3g	1793	1623	0.00	11.23	0.75	0.86
25	B_3g	1404	1271	0.00	1.46	0.75	0.86
26	B_3g	696	630	0.00	6.24	0.75	0.86
27	B_3g	483	438	0.00	0.01	0.75	0.86
28	B_3u	966	875	81.77	0.00	0.00	0.00
29	B_3u	585	530	10.55	0.00	0.00	0.00
30	B_3u	180	163	2.08	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.202	0.691
C4	-1.202	0.691
C5	-1.202	-0.691
C6	1.202	-0.691
F7	0.000	2.681
F8	0.000	-2.681
H9	2.120	1.248
H10	-2.120	1.248
H11	-2.120	-1.248
H12	2.120	-1.248

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7231	1.3763	1.3763	2.3789	2.3789	1.3197	4.0428	2.1233	2.1233	3.3624	3.3624
C2	2.7231		2.3789	2.3789	1.3763	1.3763	4.0428	1.3197	3.3624	3.3624	2.1233	2.1233
C3	1.3763	2.3789		2.4041	2.7733	1.3825	2.3249	3.5804	1.0739	3.3686	3.8470	2.1458
C4	1.3763	2.3789	2.4041		1.3825	2.7733	2.3249	3.5804	3.3686	1.0739	2.1458	3.8470
C5	2.3789	1.3763	2.7733	1.3825		2.4041	3.5804	2.3249	3.8470	2.1458	1.0739	3.3686
C6	2.3789	1.3763	1.3825	2.7733	2.4041		3.5804	2.3249	2.1458	3.8470	3.3686	1.0739
F7	1.3197	4.0428	2.3249	2.3249	3.5804	3.5804		5.3625	2.5592	2.5592	4.4649	4.4649
F8	4.0428	1.3197	3.5804	3.5804	2.3249	2.3249	5.3625		4.4649	4.4649	2.5592	2.5592
H9	2.1233	3.3624	1.0739	3.3686	3.8470	2.1458	2.5592	4.4649		4.2405	4.9207	2.4963
H10	2.1233	3.3624	3.3686	1.0739	2.1458	3.8470	2.5592	4.4649	4.2405		2.4963	4.9207
H11	3.3624	2.1233	3.8470	2.1458	1.0739	3.3686	4.4649	2.5592	4.9207	2.4963		4.2405
H12	3.3624	2.1233	2.1458	3.8470	3.3686	1.0739	4.4649	2.5592	2.4963	4.9207	4.2405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.144	C1	C3	H9	119.619
C1	C4	C5	119.144	C1	C4	H10	119.619
C2	C5	C4	119.144	C2	C5	H11	119.619
C2	C6	C3	119.144	C2	C6	H12	119.619
C3	C1	C4	121.712	C3	C1	F7	119.144
C3	C6	H12	121.236	C4	C1	F7	119.144
C4	C5	H11	121.236	C5	C2	C6	121.712
C5	C2	F8	119.144	C5	C4	H10	121.236
C6	C2	F8	119.144	C6	C3	H9	121.236

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

using model chemistry: HF/6-31G(2df,p)

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	0.419
2	C	0.419
3	C	-0.271
4	C	-0.271
5	C	-0.271
6	C	-0.271
7	F	-0.223
8	F	-0.223
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174

<r²>	249.700
(<r²>)^1/2	15.802

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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