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	hartrees
Energy at 0K	-430.565723
Energy at 298.15K
HF Energy	-430.099496
Nuclear repulsion energy	342.060183

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	3229	3229	0.00	289.33	0.13	0.23
2	A_g	1649	1649	0.00	4.86	0.75	0.86
3	A_g	1273	1273	0.00	31.39	0.06	0.12
4	A_g	1164	1164	0.00	7.72	0.59	0.74
5	A_g	865	865	0.00	40.62	0.05	0.09
6	A_g	454	454	0.00	5.67	0.32	0.48
7	A_u	972	972	0.00	0.00	0.00	0.00
8	A_u	433	433	0.00	0.00	0.51	0.68
9	B_1g	820	820	0.00	0.67	0.75	0.86
10	B_1u	3212	3212	3.69	0.00	0.37	0.54
11	B_1u	1540	1540	233.09	0.00	0.30	0.46
12	B_1u	1200	1200	208.28	0.00	0.49	0.66
13	B_1u	973	973	31.37	0.00	0.71	0.83
14	B_1u	717	717	41.10	0.00	0.59	0.75
15	B_2g	945	945	0.00	0.03	0.75	0.86
16	B_2g	670	670	0.00	1.25	0.75	0.86
17	B_2g	376	376	0.00	2.82	0.75	0.86
18	B_2u	3229	3229	0.06	0.00	0.21	0.35
19	B_2u	1446	1446	0.61	0.00	0.60	0.75
20	B_2u	1353	1353	0.01	0.00	0.72	0.83
21	B_2u	1108	1108	10.81	0.00	0.61	0.76
22	B_2u	351	351	4.52	0.00	0.64	0.78
23	B_3g	3217	3217	0.00	112.93	0.75	0.86
24	B_3g	1652	1652	0.00	8.73	0.75	0.86
25	B_3g	1308	1308	0.00	1.21	0.75	0.86
26	B_3g	640	640	0.00	5.55	0.75	0.86
27	B_3g	448	448	0.00	0.02	0.75	0.86
28	B_3u	862	862	74.52	0.00	0.75	0.00
29	B_3u	518	518	18.60	0.00	0.75	0.86
30	B_3u	160	160	1.76	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
F7	0.000	2.711
F8	0.000	-2.711
H9	2.135	1.257
H10	-2.135	1.257
H11	-2.135	-1.257
H12	2.135	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7264	1.3841	1.3841	2.3894	2.3894	1.3476	4.0741	2.1376	2.1376	3.3797	3.3797
C2	2.7264		2.3894	2.3894	1.3841	1.3841	4.0741	1.3476	3.3797	3.3797	2.1376	2.1376
C3	1.3841	2.3894		2.4250	2.7958	1.3915	2.3518	3.6159	1.0797	3.3941	3.8753	2.1595
C4	1.3841	2.3894	2.4250		1.3915	2.7958	2.3518	3.6159	3.3941	1.0797	2.1595	3.8753
C5	2.3894	1.3841	2.7958	1.3915		2.4250	3.6159	2.3518	3.8753	2.1595	1.0797	3.3941
C6	2.3894	1.3841	1.3915	2.7958	2.4250		3.6159	2.3518	2.1595	3.8753	3.3941	1.0797
F7	1.3476	4.0741	2.3518	2.3518	3.6159	3.6159		5.4217	2.5831	2.5831	4.5056	4.5056
F8	4.0741	1.3476	3.6159	3.6159	2.3518	2.3518	5.4217		4.5056	4.5056	2.5831	2.5831
H9	2.1376	3.3797	1.0797	3.3941	3.8753	2.1595	2.5831	4.5056		4.2699	4.9548	2.5136
H10	2.1376	3.3797	3.3941	1.0797	2.1595	3.8753	2.5831	4.5056	4.2699		2.5136	4.9548
H11	3.3797	2.1376	3.8753	2.1595	1.0797	3.3941	4.5056	2.5831	4.9548	2.5136		4.2699
H12	3.3797	2.1376	2.1595	3.8753	3.3941	1.0797	4.5056	2.5831	2.5136	4.9548	4.2699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.833	C1	C3	H9	119.857
C1	C4	C5	118.833	C1	C4	H10	119.857
C2	C5	C4	118.833	C2	C5	H11	119.857
C2	C6	C3	118.833	C2	C6	H12	119.857
C3	C1	C4	122.333	C3	C1	F7	118.833
C3	C6	H12	121.309	C4	C1	F7	118.833
C4	C5	H11	121.309	C5	C2	C6	122.333
C5	C2	F8	118.833	C5	C4	H10	121.309
C6	C2	F8	118.833	C6	C3	H9	121.309

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.112
2	C	0.112
3	C	0.077
4	C	0.077
5	C	0.077
6	C	0.077
7	F	-0.568
8	F	-0.568
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151

<r²>	254.534
(<r²>)^1/2	15.954

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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