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	hartrees
Energy at 0K	-430.443111
Energy at 298.15K
HF Energy	-430.443111
Nuclear repulsion energy	343.110032

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	3225	3225	0.00	291.26	0.13	0.23
2	A_g	1673	1673	0.00	5.10	0.74	0.85
3	A_g	1299	1299	0.00	31.93	0.06	0.11
4	A_g	1159	1159	0.00	7.65	0.60	0.75
5	A_g	877	877	0.00	39.87	0.05	0.09
6	A_g	457	457	0.00	5.26	0.32	0.48
7	A_u	977	977	0.00	0.00	0.00	0.00
8	A_u	434	434	0.00	0.00	0.00	0.00
9	B_1g	822	822	0.00	0.49	0.75	0.86
10	B_1u	3208	3208	4.33	0.00	0.00	0.00
11	B_1u	1551	1551	266.56	0.00	0.00	0.00
12	B_1u	1218	1218	198.31	0.00	0.00	0.00
13	B_1u	989	989	21.70	0.00	0.00	0.00
14	B_1u	732	732	44.19	0.00	0.00	0.00
15	B_2g	954	954	0.00	0.00	0.75	0.86
16	B_2g	691	691	0.00	1.17	0.75	0.86
17	B_2g	381	381	0.00	2.83	0.75	0.86
18	B_2u	3224	3224	0.03	0.00	0.00	0.00
19	B_2u	1458	1458	0.76	0.00	0.00	0.00
20	B_2u	1359	1359	0.01	0.00	0.00	0.00
21	B_2u	1106	1106	11.26	0.00	0.00	0.00
22	B_2u	354	354	4.26	0.00	0.00	0.00
23	B_3g	3212	3212	0.00	114.72	0.75	0.86
24	B_3g	1673	1673	0.00	8.51	0.75	0.86
25	B_3g	1300	1300	0.00	1.34	0.75	0.86
26	B_3g	644	644	0.00	5.44	0.75	0.86
27	B_3g	450	450	0.00	0.01	0.75	0.86
28	B_3u	865	865	75.88	0.00	0.00	0.00
29	B_3u	521	521	19.81	0.00	0.00	0.00
30	B_3u	160	160	1.55	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.208	0.693
C4	-1.208	0.693
C5	-1.208	-0.693
C6	1.208	-0.693
F7	0.000	2.701
F8	0.000	-2.701
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		2.7237	1.3810	1.3810	2.3842	2.3842	1.3392	4.0629	2.1357	2.1357	3.3761	3.3761
C2	2.7237		2.3842	2.3842	1.3810	1.3810	4.0629	1.3392	3.3761	3.3761	2.1357	2.1357
C3	1.3810	2.3842		2.4168	2.7865	1.3868	2.3433	3.6031	1.0818	3.3883	3.8680	2.1567
C4	1.3810	2.3842	2.4168		1.3868	2.7865	2.3433	3.6031	3.3883	1.0818	2.1567	3.8680
C5	2.3842	1.3810	2.7865	1.3868		2.4168	3.6031	2.3433	3.8680	2.1567	1.0818	3.3883
C6	2.3842	1.3810	1.3868	2.7865	2.4168		3.6031	2.3433	2.1567	3.8680	3.3883	1.0818
F7	1.3392	4.0629	2.3433	2.3433	3.6031	3.6031		5.4021	2.5769	2.5769	4.4945	4.4945
F8	4.0629	1.3392	3.6031	3.6031	2.3433	2.3433	5.4021		4.4945	4.4945	2.5769	2.5769
H9	2.1357	3.3761	1.0818	3.3883	3.8680	2.1567	2.5769	4.4945		4.2660	4.9497	2.5101
H10	2.1357	3.3761	3.3883	1.0818	2.1567	3.8680	2.5769	4.4945	4.2660		2.5101	4.9497
H11	3.3761	2.1357	3.8680	2.1567	1.0818	3.3883	4.4945	2.5769	4.9497	2.5101		4.2660
H12	3.3761	2.1357	2.1567	3.8680	3.3883	1.0818	4.4945	2.5769	2.5101	4.9497	4.2660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.950	C1	C3	H9	119.774
C1	C4	C5	118.950	C1	C4	H10	119.774
C2	C5	C4	118.950	C2	C5	H11	119.774
C2	C6	C3	118.950	C2	C6	H12	119.774
C3	C1	C4	122.100	C3	C1	F7	118.950
C3	C6	H12	121.276	C4	C1	F7	118.950
C4	C5	H11	121.276	C5	C2	C6	122.100
C5	C2	F8	118.950	C5	C4	H10	121.276
C6	C2	F8	118.950	C6	C3	H9	121.276

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.110
2	C	0.110
3	C	0.104
4	C	0.104
5	C	0.104
6	C	0.104
7	F	-0.561
8	F	-0.561
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122

<r²>	252.764
(<r²>)^1/2	15.899

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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