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	hartrees
Energy at 0K	-430.268210
Energy at 298.15K
HF Energy	-430.268210
Nuclear repulsion energy	338.487785

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	3162	3126	0.00	328.14	0.15	0.26
2	A_g	1607	1589	0.00	5.84	0.74	0.85
3	A_g	1237	1223	0.00	29.72	0.07	0.13
4	A_g	1127	1114	0.00	8.52	0.53	0.69
5	A_g	845	835	0.00	39.98	0.06	0.10
6	A_g	440	435	0.00	6.21	0.37	0.54
7	A_u	914	903	0.00	0.00	0.00	0.00
8	A_u	417	413	0.00	0.00	0.00	0.00
9	B_1g	774	765	0.00	0.14	0.75	0.86
10	B_1u	3148	3112	4.96	0.00	0.00	0.00
11	B_1u	1492	1475	250.37	0.00	0.00	0.00
12	B_1u	1182	1168	202.58	0.00	0.00	0.00
13	B_1u	996	984	4.72	0.00	0.00	0.00
14	B_1u	721	713	64.70	0.00	0.00	0.00
15	B_2g	895	885	0.00	0.01	0.75	0.86
16	B_2g	666	659	0.00	1.19	0.75	0.86
17	B_2g	360	356	0.00	3.37	0.75	0.86
18	B_2u	3161	3125	0.21	0.00	0.00	0.00
19	B_2u	1406	1390	0.98	0.00	0.00	0.00
20	B_2u	1363	1348	0.07	0.00	0.00	0.00
21	B_2u	1077	1064	12.19	0.00	0.00	0.00
22	B_2u	336	332	4.08	0.00	0.00	0.00
23	B_3g	3150	3114	0.00	135.55	0.75	0.86
24	B_3g	1614	1596	0.00	7.77	0.75	0.86
25	B_3g	1257	1243	0.00	1.45	0.75	0.86
26	B_3g	623	616	0.00	7.06	0.75	0.86
27	B_3g	429	425	0.00	0.10	0.75	0.86
28	B_3u	813	804	83.33	0.00	0.00	0.00
29	B_3u	494	489	19.42	0.00	0.00	0.00
30	B_3u	152	150	1.53	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.225	0.702
C4	-1.225	0.702
C5	-1.225	-0.702
C6	1.225	-0.702
F7	0.000	2.740
F8	0.000	-2.740
H9	2.159	1.270
H10	-2.159	1.270
H11	-2.159	-1.270
H12	2.159	-1.270

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7476	1.3975	1.3975	2.4102	2.4102	1.3663	4.1139	2.1611	2.1611	3.4129	3.4129
C2	2.7476		2.4102	2.4102	1.3975	1.3975	4.1139	1.3663	3.4129	3.4129	2.1611	2.1611
C3	1.3975	2.4102		2.4507	2.8241	1.4034	2.3784	3.6535	1.0925	3.4313	3.9163	2.1812
C4	1.3975	2.4102	2.4507		1.4034	2.8241	2.3784	3.6535	3.4313	1.0925	2.1812	3.9163
C5	2.4102	1.3975	2.8241	1.4034		2.4507	3.6535	2.3784	3.9163	2.1812	1.0925	3.4313
C6	2.4102	1.3975	1.4034	2.8241	2.4507		3.6535	2.3784	2.1812	3.9163	3.4313	1.0925
F7	1.3663	4.1139	2.3784	2.3784	3.6535	3.6535		5.4803	2.6118	2.6118	4.5540	4.5540
F8	4.1139	1.3663	3.6535	3.6535	2.3784	2.3784	5.4803		4.5540	4.5540	2.6118	2.6118
H9	2.1611	3.4129	1.0925	3.4313	3.9163	2.1812	2.6118	4.5540		4.3172	5.0087	2.5395
H10	2.1611	3.4129	3.4313	1.0925	2.1812	3.9163	2.6118	4.5540	4.3172		2.5395	5.0087
H11	3.4129	2.1611	3.9163	2.1812	1.0925	3.4313	4.5540	2.6118	5.0087	2.5395		4.3172
H12	3.4129	2.1611	2.1812	3.9163	3.4313	1.0925	4.5540	2.6118	2.5395	5.0087	4.3172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.745	C1	C3	H9	119.927
C1	C4	C5	118.745	C1	C4	H10	119.927
C2	C5	C4	118.745	C2	C5	H11	119.927
C2	C6	C3	118.745	C2	C6	H12	119.927
C3	C1	C4	122.511	C3	C1	F7	118.745
C3	C6	H12	121.328	C4	C1	F7	118.745
C4	C5	H11	121.328	C5	C2	C6	122.511
C5	C2	F8	118.745	C5	C4	H10	121.328
C6	C2	F8	118.745	C6	C3	H9	121.328

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.087
2	C	-0.087
3	C	0.034
4	C	0.034
5	C	0.034
6	C	0.034
7	F	-0.308
8	F	-0.308
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164

<r²>	259.208
(<r²>)^1/2	16.100

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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