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	hartrees
Energy at 0K	-84.700435
Energy at 298.15K
HF Energy	-84.700435
Nuclear repulsion energy	174.234576

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	3223	3223	0.00	302.23	0.16	0.28
2	A_g	1666	1666	0.00	5.24	0.74	0.85
3	A_g	1281	1281	0.00	21.38	0.13	0.23
4	A_g	1159	1159	0.00	7.63	0.67	0.80
5	A_g	865	865	0.00	39.21	0.08	0.15
6	A_g	451	451	0.00	5.75	0.46	0.63
7	A_u	967	967	0.00	0.00	0.00	0.00
8	A_u	429	429	0.00	0.00	0.00	0.00
9	B_1g	822	822	0.00	0.17	0.75	0.86
10	B_1u	3210	3210	12.86	0.00	0.00	0.00
11	B_1u	1548	1548	264.74	0.00	0.00	0.00
12	B_1u	1234	1234	198.84	0.00	0.00	0.00
13	B_1u	1023	1023	3.95	0.00	0.00	0.00
14	B_1u	744	744	58.55	0.00	0.00	0.00
15	B_2g	931	931	0.00	0.18	0.75	0.86
16	B_2g	675	675	0.00	0.60	0.75	0.86
17	B_2g	375	375	0.00	4.30	0.75	0.86
18	B_2u	3222	3222	11.05	0.00	0.16	0.28
19	B_2u	1451	1451	1.12	0.00	0.00	0.00
20	B_2u	1296	1296	0.35	0.00	0.13	0.23
21	B_2u	1102	1102	17.17	0.00	0.00	0.00
22	B_2u	348	348	4.16	0.00	0.00	0.00
23	B_3g	3211	3211	0.00	126.90	0.75	0.86
24	B_3g	1663	1663	0.00	10.73	0.75	0.86
25	B_3g	1302	1302	0.00	1.32	0.75	0.86
26	B_3g	642	642	0.00	8.17	0.75	0.86
27	B_3g	448	448	0.00	0.05	0.75	0.86
28	B_3u	849	849	98.30	0.00	0.00	0.00
29	B_3u	518	518	17.10	0.00	0.00	0.00
30	B_3u	160	160	1.65	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.223	0.700
C4	-1.223	0.700
C5	-1.223	-0.700
C6	1.223	-0.700
F7	0.000	2.727
F8	0.000	-2.727
H9	2.150	1.265
H10	-2.150	1.265
H11	-2.150	-1.265
H12	2.150	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7419	1.3945	1.3945	2.4053	2.4053	1.3563	4.0981	2.1529	2.1529	3.4021	3.4021
C2	2.7419		2.4053	2.4053	1.3945	1.3945	4.0981	1.3563	3.4021	3.4021	2.1529	2.1529
C3	1.3945	2.4053		2.4454	2.8182	1.4008	2.3671	3.6391	1.0861	3.4200	3.9041	2.1737
C4	1.3945	2.4053	2.4454		1.4008	2.8182	2.3671	3.6391	3.4200	1.0861	2.1737	3.9041
C5	2.4053	1.3945	2.8182	1.4008		2.4454	3.6391	2.3671	3.9041	2.1737	1.0861	3.4200
C6	2.4053	1.3945	1.4008	2.8182	2.4454		3.6391	2.3671	2.1737	3.9041	3.4200	1.0861
F7	1.3563	4.0981	2.3671	2.3671	3.6391	3.6391		5.4544	2.6001	2.6001	4.5349	4.5349
F8	4.0981	1.3563	3.6391	3.6391	2.3671	2.3671	5.4544		4.5349	4.5349	2.6001	2.6001
H9	2.1529	3.4021	1.0861	3.4200	3.9041	2.1737	2.6001	4.5349		4.3006	4.9900	2.5310
H10	2.1529	3.4021	3.4200	1.0861	2.1737	3.9041	2.6001	4.5349	4.3006		2.5310	4.9900
H11	3.4021	2.1529	3.9041	2.1737	1.0861	3.4200	4.5349	2.6001	4.9900	2.5310		4.3006
H12	3.4021	2.1529	2.1737	3.9041	3.4200	1.0861	4.5349	2.6001	2.5310	4.9900	4.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.741	C1	C3	H9	119.908
C1	C4	C5	118.741	C1	C4	H10	119.908
C2	C5	C4	118.741	C2	C5	H11	119.908
C2	C6	C3	118.741	C2	C6	H12	119.908
C3	C1	C4	122.518	C3	C1	F7	118.741
C3	C6	H12	121.351	C4	C1	F7	118.741
C4	C5	H11	121.351	C5	C2	C6	122.518
C5	C2	F8	118.741	C5	C4	H10	121.351
C6	C2	F8	118.741	C6	C3	H9	121.351

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

using model chemistry: wB97X-D/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	0.388
2	C	0.388
3	C	-0.312
4	C	-0.312
5	C	-0.312
6	C	-0.312
7	F	-0.247
8	F	-0.247
9	H	0.241
10	H	0.241
11	H	0.241
12	H	0.241

<r²>	203.645
(<r²>)^1/2	14.270

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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