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	hartrees
Energy at 0K	-428.662133
Energy at 298.15K	-428.666845
Nuclear repulsion energy	343.765439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3104	0.00
2	A_g	1648	1630	0.00
3	A_g	1303	1288	0.00
4	A_g	1107	1095	0.00
5	A_g	872	863	0.00
6	A_g	449	444	0.00
7	A_u	924	913	0.00
8	A_u	426	421	0.00
9	B_1g	776	767	0.00
10	B_1u	3124	3090	1.95
11	B_1u	1520	1503	301.12
12	B_1u	1221	1208	131.97
13	B_1u	999	988	1.47
14	B_1u	749	741	50.79
15	B_2g	910	900	0.00
16	B_2g	707	700	0.00
17	B_2g	372	368	0.00
18	B_2u	3137	3103	1.79
19	B_2u	1431	1415	0.72
20	B_2u	1399	1384	0.02
21	B_2u	1062	1050	14.67
22	B_2u	344	340	3.33
23	B_3g	3127	3093	0.00
24	B_3g	1646	1628	0.00
25	B_3g	1240	1226	0.00
26	B_3g	631	624	0.00
27	B_3g	435	430	0.00
28	B_3u	828	819	78.39
29	B_3u	501	495	22.67
30	B_3u	155	153	1.04

Atom	y (Å)	z (Å)
C1	0.000	1.360
C2	0.000	-1.360
C3	1.205	0.691
C4	-1.205	0.691
C5	-1.205	-0.691
C6	1.205	-0.691
F7	0.000	2.694
F8	0.000	-2.694
H9	2.136	1.261
H10	-2.136	1.261
H11	-2.136	-1.261
H12	2.136	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7201	1.3786	1.3786	2.3793	2.3793	1.3337	4.0537	2.1378	2.1378	3.3812	3.3812
C2	2.7201		2.3793	2.3793	1.3786	1.3786	4.0537	1.3337	3.3812	3.3812	2.1378	2.1378
C3	1.3786	2.3793		2.4110	2.7793	1.3826	2.3373	3.5932	1.0909	3.3894	3.8698	2.1629
C4	1.3786	2.3793	2.4110		1.3826	2.7793	2.3373	3.5932	3.3894	1.0909	2.1629	3.8698
C5	2.3793	1.3786	2.7793	1.3826		2.4110	3.5932	2.3373	3.8698	2.1629	1.0909	3.3894
C6	2.3793	1.3786	1.3826	2.7793	2.4110		3.5932	2.3373	2.1629	3.8698	3.3894	1.0909
F7	1.3337	4.0537	2.3373	2.3373	3.5932	3.5932		5.3874	2.5714	2.5714	4.4948	4.4948
F8	4.0537	1.3337	3.5932	3.5932	2.3373	2.3373	5.3874		4.4948	4.4948	2.5714	2.5714
H9	2.1378	3.3812	1.0909	3.3894	3.8698	2.1629	2.5714	4.4948		4.2711	4.9606	2.5228
H10	2.1378	3.3812	3.3894	1.0909	2.1629	3.8698	2.5714	4.4948	4.2711		2.5228	4.9606
H11	3.3812	2.1378	3.8698	2.1629	1.0909	3.3894	4.4948	2.5714	4.9606	2.5228		4.2711
H12	3.3812	2.1378	2.1629	3.8698	3.3894	1.0909	4.4948	2.5714	2.5228	4.9606	4.2711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.020	C1	C3	H9	119.473
C1	C4	C5	119.020	C1	C4	H10	119.473
C2	C5	C4	119.020	C2	C5	H11	119.473
C2	C6	C3	119.020	C2	C6	H12	119.473
C3	C1	C4	121.960	C3	C1	F7	119.020
C3	C6	H12	121.507	C4	C1	F7	119.020
C4	C5	H11	121.507	C5	C2	C6	121.960
C5	C2	F8	119.020	C5	C4	H10	121.507
C6	C2	F8	119.020	C6	C3	H9	121.507

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

using model chemistry: LSDA/cc-pVTZ

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	0.239
2	C	0.239
3	C	-0.184
4	C	-0.184
5	C	-0.184
6	C	-0.184
7	F	-0.124
8	F	-0.124
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127

<r²>	251.564
(<r²>)^1/2	15.861

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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