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	hartrees
Energy at 0K	-82.987290
Energy at 298.15K
HF Energy	-82.987290
Nuclear repulsion energy	175.669033

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	3393	3066	0.00	266.44	0.17	0.29
2	A_g	1790	1617	0.00	3.22	0.75	0.86
3	A_g	1376	1243	0.00	23.69	0.12	0.21
4	A_g	1242	1122	0.00	7.15	0.73	0.84
5	A_g	916	827	0.00	39.63	0.07	0.14
6	A_g	482	435	0.00	5.37	0.48	0.64
7	A_u	1073	969	0.00	0.00	0.00	0.00
8	A_u	466	421	0.00	0.00	0.75	0.86
9	B_1g	908	820	0.00	0.01	0.75	0.86
10	B_1u	3378	3051	9.87	0.00	0.75	0.86
11	B_1u	1666	1505	308.37	0.00	0.00	0.00
12	B_1u	1340	1210	230.52	0.00	0.00	0.00
13	B_1u	1094	989	2.62	0.00	0.00	0.00
14	B_1u	796	719	63.91	0.00	0.00	0.00
15	B_2g	1036	936	0.00	0.00	0.75	0.86
16	B_2g	747	675	0.00	0.84	0.75	0.86
17	B_2g	410	370	0.00	4.58	0.75	0.86
18	B_2u	3393	3065	7.94	0.00	0.17	0.29
19	B_2u	1544	1395	0.46	0.00	0.16	0.27
20	B_2u	1236	1116	0.10	0.00	0.52	0.68
21	B_2u	1136	1026	17.25	0.00	0.03	0.05
22	B_2u	371	335	6.09	0.00	0.00	0.00
23	B_3g	3380	3053	0.00	112.03	0.75	0.86
24	B_3g	1775	1604	0.00	16.50	0.75	0.86
25	B_3g	1406	1270	0.00	0.59	0.75	0.86
26	B_3g	688	622	0.00	7.81	0.75	0.86
27	B_3g	478	432	0.00	0.00	0.75	0.86
28	B_3u	936	845	115.07	0.00	0.00	0.00
29	B_3u	565	510	17.74	0.00	0.00	0.00
30	B_3u	176	159	2.21	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.214	0.697
C4	-1.214	0.697
C5	-1.214	-0.697
C6	1.214	-0.697
F7	0.000	2.703
F8	0.000	-2.703
H9	2.133	1.255
H10	-2.133	1.255
H11	-2.133	-1.255
H12	2.133	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7292	1.3856	1.3856	2.3924	2.3924	1.3382	4.0674	2.1359	2.1359	3.3786	3.3786
C2	2.7292		2.3924	2.3924	1.3856	1.3856	4.0674	1.3382	3.3786	3.3786	2.1359	2.1359
C3	1.3856	2.3924		2.4282	2.7997	1.3936	2.3448	3.6099	1.0755	3.3935	3.8749	2.1578
C4	1.3856	2.3924	2.4282		1.3936	2.7997	2.3448	3.6099	3.3935	1.0755	2.1578	3.8749
C5	2.3924	1.3856	2.7997	1.3936		2.4282	3.6099	2.3448	3.8749	2.1578	1.0755	3.3935
C6	2.3924	1.3856	1.3936	2.7997	2.4282		3.6099	2.3448	2.1578	3.8749	3.3935	1.0755
F7	1.3382	4.0674	2.3448	2.3448	3.6099	3.6099		5.4056	2.5777	2.5777	4.4964	4.4964
F8	4.0674	1.3382	3.6099	3.6099	2.3448	2.3448	5.4056		4.4964	4.4964	2.5777	2.5777
H9	2.1359	3.3786	1.0755	3.3935	3.8749	2.1578	2.5777	4.4964		4.2662	4.9502	2.5109
H10	2.1359	3.3786	3.3935	1.0755	2.1578	3.8749	2.5777	4.4964	4.2662		2.5109	4.9502
H11	3.3786	2.1359	3.8749	2.1578	1.0755	3.3935	4.4964	2.5777	4.9502	2.5109		4.2662
H12	3.3786	2.1359	2.1578	3.8749	3.3935	1.0755	4.4964	2.5777	2.5109	4.9502	4.2662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.812	C1	C3	H9	119.893
C1	C4	C5	118.812	C1	C4	H10	119.893
C2	C5	C4	118.812	C2	C5	H11	119.893
C2	C6	C3	118.812	C2	C6	H12	119.893
C3	C1	C4	122.376	C3	C1	F7	118.812
C3	C6	H12	121.295	C4	C1	F7	118.812
C4	C5	H11	121.295	C5	C2	C6	122.376
C5	C2	F8	118.812	C5	C4	H10	121.295
C6	C2	F8	118.812	C6	C3	H9	121.295

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

using model chemistry: HF/CEP-121G*

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	0.463
2	C	0.463
3	C	-0.331
4	C	-0.331
5	C	-0.331
6	C	-0.331
7	F	-0.321
8	F	-0.321
9	H	0.260
10	H	0.260
11	H	0.260
12	H	0.260

<r²>	201.451
(<r²>)^1/2	14.193

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

using model chemistry: HF/CEP-121G*

States and conformations

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