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	hartrees
Energy at 0K	-428.274016
Energy at 298.15K
HF Energy	-428.274016
Nuclear repulsion energy	340.361145

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	3276	3127	0.00	229.15	0.16	0.27
2	A_g	1696	1619	0.00	7.37	0.68	0.81
3	A_g	1350	1289	0.00	13.61	0.21	0.34
4	A_g	1212	1157	0.00	6.56	0.68	0.81
5	A_g	886	846	0.00	30.70	0.11	0.20
6	A_g	472	451	0.00	4.94	0.43	0.60
7	A_u	1043	996	0.00	0.00	0.00	0.00
8	A_u	464	443	0.00	0.00	0.00	0.00
9	B_1g	874	834	0.00	5.14	0.75	0.86
10	B_1u	3260	3112	2.57	0.00	0.00	0.00
11	B_1u	1600	1528	210.59	0.00	0.00	0.00
12	B_1u	1304	1245	79.76	0.00	0.00	0.00
13	B_1u	1057	1009	1.27	0.00	0.00	0.00
14	B_1u	773	738	35.10	0.00	0.00	0.00
15	B_2g	1040	993	0.00	2.08	0.75	0.86
16	B_2g	778	743	0.00	0.05	0.75	0.86
17	B_2g	408	390	0.00	3.91	0.75	0.86
18	B_2u	3274	3125	0.01	0.00	0.00	0.00
19	B_2u	1467	1400	0.04	0.00	0.00	0.00
20	B_2u	1353	1292	0.32	0.00	0.00	0.00
21	B_2u	1146	1094	15.01	0.00	0.00	0.00
22	B_2u	336	321	4.31	0.00	0.00	0.00
23	B_3g	3261	3113	0.00	108.25	0.75	0.86
24	B_3g	1650	1576	0.00	7.77	0.75	0.86
25	B_3g	1352	1291	0.00	1.38	0.75	0.86
26	B_3g	674	644	0.00	7.27	0.75	0.86
27	B_3g	441	421	0.00	0.38	0.75	0.86
28	B_3u	913	872	137.48	0.00	0.00	0.00
29	B_3u	551	526	20.54	0.00	0.00	0.00
30	B_3u	167	159	1.72	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.206	0.695
C4	-1.206	0.695
C5	-1.206	-0.695
C6	1.206	-0.695
F7	0.000	2.744
F8	0.000	-2.744
H9	2.132	1.251
H10	-2.132	1.251
H11	-2.132	-1.251
H12	2.132	-1.251

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7593	1.3866	1.3866	2.3991	2.3991	1.3641	4.1234	2.1357	2.1357	3.3861	3.3861
C2	2.7593		2.3991	2.3991	1.3866	1.3866	4.1234	1.3641	3.3861	3.3861	2.1357	2.1357
C3	1.3866	2.3991		2.4110	2.7825	1.3890	2.3775	3.6435	1.0807	3.3834	3.8631	2.1549
C4	1.3866	2.3991	2.4110		1.3890	2.7825	2.3775	3.6435	3.3834	1.0807	2.1549	3.8631
C5	2.3991	1.3866	2.7825	1.3890		2.4110	3.6435	2.3775	3.8631	2.1549	1.0807	3.3834
C6	2.3991	1.3866	1.3890	2.7825	2.4110		3.6435	2.3775	2.1549	3.8631	3.3834	1.0807
F7	1.3641	4.1234	2.3775	2.3775	3.6435	3.6435		5.4875	2.6024	2.6024	4.5281	4.5281
F8	4.1234	1.3641	3.6435	3.6435	2.3775	2.3775	5.4875		4.5281	4.5281	2.6024	2.6024
H9	2.1357	3.3861	1.0807	3.3834	3.8631	2.1549	2.6024	4.5281		4.2636	4.9437	2.5023
H10	2.1357	3.3861	3.3834	1.0807	2.1549	3.8631	2.6024	4.5281	4.2636		2.5023	4.9437
H11	3.3861	2.1357	3.8631	2.1549	1.0807	3.3834	4.5281	2.6024	4.9437	2.5023		4.2636
H12	3.3861	2.1357	2.1549	3.8631	3.3834	1.0807	4.5281	2.6024	2.5023	4.9437	4.2636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.612	C1	C3	H9	119.384
C1	C4	C5	119.612	C1	C4	H10	119.384
C2	C5	C4	119.612	C2	C5	H11	119.384
C2	C6	C3	119.612	C2	C6	H12	119.384
C3	C1	C4	120.775	C3	C1	F7	119.612
C3	C6	H12	121.003	C4	C1	F7	119.612
C4	C5	H11	121.003	C5	C2	C6	120.775
C5	C2	F8	119.612	C5	C4	H10	121.003
C6	C2	F8	119.612	C6	C3	H9	121.003

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

using model chemistry: mPW1PW91/3-21G

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	0.300
2	C	0.300
3	C	-0.256
4	C	-0.256
5	C	-0.256
6	C	-0.256
7	F	-0.302
8	F	-0.302
9	H	0.257
10	H	0.257
11	H	0.257
12	H	0.257

<r²>	256.977
(<r²>)^1/2	16.031

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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