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	hartrees
Energy at 0K	-430.617528
Energy at 298.15K
HF Energy	-430.099612
Nuclear repulsion energy	342.276912

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	3232	3232	0.00	288.73	0.13	0.23
2	A_g	1652	1652	0.00	4.86	0.75	0.86
3	A_g	1275	1275	0.00	31.35	0.06	0.12
4	A_g	1165	1165	0.00	7.73	0.59	0.74
5	A_g	866	866	0.00	40.44	0.05	0.09
6	A_g	455	455	0.00	5.64	0.32	0.48
7	A_u	974	974	0.00	0.00	0.14	0.25
8	A_u	433	433	0.00	0.00	0.17	0.29
9	B_1g	822	822	0.00	0.67	0.75	0.86
10	B_1u	3214	3214	3.71	0.00	0.64	0.78
11	B_1u	1541	1541	233.82	0.00	0.62	0.76
12	B_1u	1198	1198	205.23	0.00	0.36	0.53
13	B_1u	966	966	37.40	0.00	0.50	0.67
14	B_1u	712	712	37.44	0.00	0.36	0.53
15	B_2g	946	946	0.00	0.03	0.75	0.86
16	B_2g	671	671	0.00	1.26	0.75	0.86
17	B_2g	377	377	0.00	2.80	0.75	0.86
18	B_2u	3231	3231	0.05	0.00	0.20	0.33
19	B_2u	1448	1448	0.62	0.00	0.56	0.72
20	B_2u	1358	1358	0.01	0.00	0.47	0.64
21	B_2u	1109	1109	10.85	0.00	0.58	0.73
22	B_2u	351	351	4.52	0.00	0.61	0.76
23	B_3g	3219	3219	0.00	112.66	0.75	0.86
24	B_3g	1655	1655	0.00	8.65	0.75	0.86
25	B_3g	1308	1308	0.00	1.22	0.75	0.86
26	B_3g	639	639	0.00	5.54	0.75	0.86
27	B_3g	448	448	0.00	0.01	0.75	0.86
28	B_3u	864	864	74.52	0.00	0.75	0.86
29	B_3u	520	520	18.66	0.00	0.75	0.86
30	B_3u	160	160	1.76	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.212	0.695
C4	-1.212	0.695
C5	-1.212	-0.695
C6	1.212	-0.695
F7	0.000	2.709
F8	0.000	-2.709
H9	2.134	1.256
H10	-2.134	1.256
H11	-2.134	-1.256
H12	2.134	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7247	1.3831	1.3831	2.3878	2.3878	1.3469	4.0715	2.1363	2.1363	3.3778	3.3778
C2	2.7247		2.3878	2.3878	1.3831	1.3831	4.0715	1.3469	3.3778	3.3778	2.1363	2.1363
C3	1.3831	2.3878		2.4233	2.7939	1.3905	2.3503	3.6136	1.0793	3.3920	3.8729	2.1583
C4	1.3831	2.3878	2.4233		1.3905	2.7939	2.3503	3.6136	3.3920	1.0793	2.1583	3.8729
C5	2.3878	1.3831	2.7939	1.3905		2.4233	3.6136	2.3503	3.8729	2.1583	1.0793	3.3920
C6	2.3878	1.3831	1.3905	2.7939	2.4233		3.6136	2.3503	2.1583	3.8729	3.3920	1.0793
F7	1.3469	4.0715	2.3503	2.3503	3.6136	3.6136		5.4184	2.5814	2.5814	4.5030	4.5030
F8	4.0715	1.3469	3.6136	3.6136	2.3503	2.3503	5.4184		4.5030	4.5030	2.5814	2.5814
H9	2.1363	3.3778	1.0793	3.3920	3.8729	2.1583	2.5814	4.5030		4.2673	4.9520	2.5124
H10	2.1363	3.3778	3.3920	1.0793	2.1583	3.8729	2.5814	4.5030	4.2673		2.5124	4.9520
H11	3.3778	2.1363	3.8729	2.1583	1.0793	3.3920	4.5030	2.5814	4.9520	2.5124		4.2673
H12	3.3778	2.1363	2.1583	3.8729	3.3920	1.0793	4.5030	2.5814	2.5124	4.9520	4.2673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.836	C1	C3	H9	119.847
C1	C4	C5	118.836	C1	C4	H10	119.847
C2	C5	C4	118.836	C2	C5	H11	119.847
C2	C6	C3	118.836	C2	C6	H12	119.847
C3	C1	C4	122.329	C3	C1	F7	118.836
C3	C6	H12	121.317	C4	C1	F7	118.836
C4	C5	H11	121.317	C5	C2	C6	122.329
C5	C2	F8	118.836	C5	C4	H10	121.317
C6	C2	F8	118.836	C6	C3	H9	121.317

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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