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	hartrees
Energy at 0K	-430.664090
Energy at 298.15K
HF Energy	-430.664090
Nuclear repulsion energy	336.898793

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	3138	3132	0.00	331.74	0.13	0.23
2	A_g	1571	1568	0.00	5.39	0.75	0.85
3	A_g	1195	1193	0.00	32.93	0.06	0.12
4	A_g	1120	1118	0.00	10.11	0.51	0.67
5	A_g	828	826	0.00	41.14	0.06	0.10
6	A_g	438	437	0.00	6.68	0.30	0.46
7	A_u	912	910	0.00	0.00	0.00	0.00
8	A_u	419	418	0.00	0.00	0.00	0.00
9	B_1g	769	768	0.00	0.31	0.75	0.86
10	B_1u	3124	3118	5.56	0.00	0.00	0.00
11	B_1u	1461	1458	209.29	0.00	0.00	0.00
12	B_1u	1145	1143	207.79	0.00	0.00	0.00
13	B_1u	985	984	5.01	0.00	0.00	0.00
14	B_1u	705	703	74.05	0.00	0.00	0.00
15	B_2g	897	895	0.00	0.00	0.75	0.86
16	B_2g	685	683	0.00	0.86	0.75	0.86
17	B_2g	354	353	0.00	3.01	0.75	0.86
18	B_2u	3137	3131	1.00	0.00	0.00	0.00
19	B_2u	1385	1382	0.60	0.00	0.00	0.00
20	B_2u	1324	1322	0.15	0.00	0.00	0.00
21	B_2u	1070	1068	10.57	0.00	0.00	0.00
22	B_2u	330	329	4.09	0.00	0.00	0.00
23	B_3g	3127	3121	0.00	132.53	0.75	0.86
24	B_3g	1588	1585	0.00	8.01	0.75	0.86
25	B_3g	1248	1245	0.00	1.52	0.75	0.86
26	B_3g	621	620	0.00	5.52	0.75	0.86
27	B_3g	427	426	0.00	0.11	0.75	0.86
28	B_3u	810	809	71.77	0.00	0.00	0.00
29	B_3u	490	489	18.80	0.00	0.00	0.00
30	B_3u	150	150	1.75	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.377
C2	0.000	-1.377
C3	1.230	0.705
C4	-1.230	0.705
C5	-1.230	-0.705
C6	1.230	-0.705
F7	0.000	2.756
F8	0.000	-2.756
H9	2.167	1.273
H10	-2.167	1.273
H11	-2.167	-1.273
H12	2.167	-1.273

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7531	1.4014	1.4014	2.4173	2.4173	1.3797	4.1328	2.1690	2.1690	3.4222	3.4222
C2	2.7531		2.4173	2.4173	1.4014	1.4014	4.1328	1.3797	3.4222	3.4222	2.1690	2.1690
C3	1.4014	2.4173		2.4595	2.8346	1.4091	2.3920	3.6728	1.0955	3.4434	3.9298	2.1878
C4	1.4014	2.4173	2.4595		1.4091	2.8346	2.3920	3.6728	3.4434	1.0955	2.1878	3.9298
C5	2.4173	1.4014	2.8346	1.4091		2.4595	3.6728	2.3920	3.9298	2.1878	1.0955	3.4434
C6	2.4173	1.4014	1.4091	2.8346	2.4595		3.6728	2.3920	2.1878	3.9298	3.4434	1.0955
F7	1.3797	4.1328	2.3920	2.3920	3.6728	3.6728		5.5125	2.6259	2.6259	4.5743	4.5743
F8	4.1328	1.3797	3.6728	3.6728	2.3920	2.3920	5.5125		4.5743	4.5743	2.6259	2.6259
H9	2.1690	3.4222	1.0955	3.4434	3.9298	2.1878	2.6259	4.5743		4.3330	5.0252	2.5450
H10	2.1690	3.4222	3.4434	1.0955	2.1878	3.9298	2.6259	4.5743	4.3330		2.5450	5.0252
H11	3.4222	2.1690	3.9298	2.1878	1.0955	3.4434	4.5743	2.6259	5.0252	2.5450		4.3330
H12	3.4222	2.1690	2.1878	3.9298	3.4434	1.0955	4.5743	2.6259	2.5450	5.0252	4.3330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.655	C1	C3	H9	120.116
C1	C4	C5	118.655	C1	C4	H10	120.116
C2	C5	C4	118.655	C2	C5	H11	120.116
C2	C6	C3	118.655	C2	C6	H12	120.116
C3	C1	C4	122.690	C3	C1	F7	118.655
C3	C6	H12	121.229	C4	C1	F7	118.655
C4	C5	H11	121.229	C5	C2	C6	122.690
C5	C2	F8	118.655	C5	C4	H10	121.229
C6	C2	F8	118.655	C6	C3	H9	121.229

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.008
2	C	-0.008
3	C	1.049
4	C	1.049
5	C	1.049
6	C	1.049
7	F	-0.536
8	F	-0.536
9	H	-0.777
10	H	-0.777
11	H	-0.777
12	H	-0.777

<r²>	261.762
(<r²>)^1/2	16.179

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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