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	hartrees
Energy at 0K	-428.372763
Energy at 298.15K
HF Energy	-428.372763
Nuclear repulsion energy	339.439074

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	3249	3135	0.00	236.21	0.16	0.28
2	A_g	1668	1609	0.00	8.24	0.69	0.82
3	A_g	1325	1278	0.00	13.50	0.21	0.35
4	A_g	1205	1163	0.00	6.97	0.69	0.82
5	A_g	876	845	0.00	31.09	0.11	0.20
6	A_g	469	453	0.00	5.07	0.42	0.59
7	A_u	1030	994	0.00	0.00	0.00	0.00
8	A_u	462	446	0.00	0.00	0.00	0.00
9	B_1g	863	833	0.00	6.19	0.75	0.86
10	B_1u	3233	3120	4.14	0.00	0.00	0.00
11	B_1u	1582	1526	188.61	0.00	0.00	0.00
12	B_1u	1291	1245	89.63	0.00	0.00	0.00
13	B_1u	1049	1013	0.45	0.00	0.00	0.00
14	B_1u	764	737	35.17	0.00	0.00	0.00
15	B_2g	1027	991	0.00	2.50	0.75	0.86
16	B_2g	771	744	0.00	0.09	0.75	0.86
17	B_2g	403	388	0.00	3.83	0.75	0.86
18	B_2u	3247	3133	0.52	0.00	0.00	0.00
19	B_2u	1453	1402	0.02	0.00	0.00	0.00
20	B_2u	1325	1278	0.29	0.00	0.21	0.35
21	B_2u	1138	1098	14.34	0.00	0.00	0.00
22	B_2u	332	321	4.08	0.00	0.00	0.00
23	B_3g	3235	3121	0.00	113.10	0.75	0.86
24	B_3g	1626	1569	0.00	7.92	0.75	0.86
25	B_3g	1349	1301	0.00	1.51	0.75	0.86
26	B_3g	673	649	0.00	7.25	0.75	0.86
27	B_3g	439	423	0.00	0.48	0.75	0.86
28	B_3u	901	870	116.69	0.00	0.00	0.00
29	B_3u	547	527	16.90	0.00	0.00	0.00
30	B_3u	166	160	1.63	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.209	0.696
C4	-1.209	0.696
C5	-1.209	-0.696
C6	1.209	-0.696
F7	0.000	2.752
F8	0.000	-2.752
H9	2.135	1.254
H10	-2.135	1.254
H11	-2.135	-1.254
H12	2.135	-1.254

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7649	1.3899	1.3899	2.4045	2.4045	1.3700	4.1348	2.1388	2.1388	3.3924	3.3924
C2	2.7649		2.4045	2.4045	1.3899	1.3899	4.1348	1.3700	3.3924	3.3924	2.1388	2.1388
C3	1.3899	2.4045		2.4174	2.7897	1.3924	2.3852	3.6542	1.0812	3.3898	3.8707	2.1589
C4	1.3899	2.4045	2.4174		1.3924	2.7897	2.3852	3.6542	3.3898	1.0812	2.1589	3.8707
C5	2.4045	1.3899	2.7897	1.3924		2.4174	3.6542	2.3852	3.8707	2.1589	1.0812	3.3898
C6	2.4045	1.3899	1.3924	2.7897	2.4174		3.6542	2.3852	2.1589	3.8707	3.3898	1.0812
F7	1.3700	4.1348	2.3852	2.3852	3.6542	3.6542		5.5048	2.6083	2.6083	4.5396	4.5396
F8	4.1348	1.3700	3.6542	3.6542	2.3852	2.3852	5.5048		4.5396	4.5396	2.6083	2.6083
H9	2.1388	3.3924	1.0812	3.3898	3.8707	2.1589	2.6083	4.5396		4.2699	4.9519	2.5078
H10	2.1388	3.3924	3.3898	1.0812	2.1589	3.8707	2.6083	4.5396	4.2699		2.5078	4.9519
H11	3.3924	2.1388	3.8707	2.1589	1.0812	3.3898	4.5396	2.6083	4.9519	2.5078		4.2699
H12	3.3924	2.1388	2.1589	3.8707	3.3898	1.0812	4.5396	2.6083	2.5078	4.9519	4.2699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.587	C1	C3	H9	119.360
C1	C4	C5	119.587	C1	C4	H10	119.360
C2	C5	C4	119.587	C2	C5	H11	119.360
C2	C6	C3	119.587	C2	C6	H12	119.360
C3	C1	C4	120.827	C3	C1	F7	119.587
C3	C6	H12	121.053	C4	C1	F7	119.587
C4	C5	H11	121.053	C5	C2	C6	120.827
C5	C2	F8	119.587	C5	C4	H10	121.053
C6	C2	F8	119.587	C6	C3	H9	121.053

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

using model chemistry: B3LYP/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	0.290
2	C	0.290
3	C	-0.218
4	C	-0.218
5	C	-0.218
6	C	-0.218
7	F	-0.292
8	F	-0.292
9	H	0.219
10	H	0.219
11	H	0.219
12	H	0.219

<r²>	258.302
(<r²>)^1/2	16.072

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

using model chemistry: B3LYP/3-21G

States and conformations

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