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	hartrees
Energy at 0K	-430.627095
Energy at 298.15K
HF Energy	-430.627095
Nuclear repulsion energy	340.052599

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	3166	3120	0.00	309.88	0.15	0.26
2	A_g	1605	1582	0.00	6.50	0.71	0.83
3	A_g	1233	1215	0.00	24.11	0.07	0.12
4	A_g	1145	1129	0.00	7.71	0.54	0.70
5	A_g	847	835	0.00	36.74	0.07	0.12
6	A_g	450	443	0.00	6.05	0.41	0.59
7	A_u	886	873	0.00	0.00	0.00	0.00
8	A_u	410	404	0.00	0.00	0.00	0.00
9	B_1g	769	758	0.00	0.12	0.75	0.86
10	B_1u	3152	3106	6.88	0.00	0.00	0.00
11	B_1u	1502	1480	230.97	0.00	0.00	0.00
12	B_1u	1191	1174	213.15	0.00	0.00	0.00
13	B_1u	1009	994	1.51	0.00	0.00	0.00
14	B_1u	730	719	71.38	0.00	0.00	0.00
15	B_2g	839	827	0.00	0.32	0.75	0.86
16	B_2g	551	543	0.00	2.01	0.75	0.86
17	B_2g	334	329	0.00	1.88	0.75	0.86
18	B_2u	3165	3119	1.96	0.00	0.00	0.00
19	B_2u	1414	1394	1.01	0.00	0.00	0.00
20	B_2u	1332	1313	0.02	0.00	0.00	0.00
21	B_2u	1094	1078	12.65	0.00	0.00	0.00
22	B_2u	344	339	4.18	0.00	0.00	0.00
23	B_3g	3154	3108	0.00	127.15	0.75	0.86
24	B_3g	1607	1584	0.00	8.06	0.75	0.86
25	B_3g	1282	1263	0.00	1.49	0.75	0.86
26	B_3g	637	628	0.00	7.82	0.75	0.86
27	B_3g	445	439	0.00	0.13	0.75	0.86
28	B_3u	804	792	76.09	0.00	0.00	0.00
29	B_3u	495	487	17.15	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	1.371
C2	0.000	-1.371
C3	1.218	0.698
C4	-1.218	0.698
C5	-1.218	-0.698
C6	1.218	-0.698
F7	0.000	2.730
F8	0.000	-2.730
H9	2.147	1.260
H10	-2.147	1.260
H11	-2.147	-1.260
H12	2.147	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7414	1.3912	1.3912	2.4007	2.4007	1.3596	4.1010	2.1495	2.1495	3.3954	3.3954
C2	2.7414		2.4007	2.4007	1.3912	1.3912	4.1010	1.3596	3.3954	3.3954	2.1495	2.1495
C3	1.3912	2.4007		2.4356	2.8074	1.3963	2.3691	3.6383	1.0856	3.4110	3.8928	2.1673
C4	1.3912	2.4007	2.4356		1.3963	2.8074	2.3691	3.6383	3.4110	1.0856	2.1673	3.8928
C5	2.4007	1.3912	2.8074	1.3963		2.4356	3.6383	2.3691	3.8928	2.1673	1.0856	3.4110
C6	2.4007	1.3912	1.3963	2.8074	2.4356		3.6383	2.3691	2.1673	3.8928	3.4110	1.0856
F7	1.3596	4.1010	2.3691	2.3691	3.6383	3.6383		5.4606	2.6019	2.6019	4.5311	4.5311
F8	4.1010	1.3596	3.6383	3.6383	2.3691	2.3691	5.4606		4.5311	4.5311	2.6019	2.6019
H9	2.1495	3.3954	1.0856	3.4110	3.8928	2.1673	2.6019	4.5311		4.2933	4.9782	2.5200
H10	2.1495	3.3954	3.4110	1.0856	2.1673	3.8928	2.6019	4.5311	4.2933		2.5200	4.9782
H11	3.3954	2.1495	3.8928	2.1673	1.0856	3.4110	4.5311	2.6019	4.9782	2.5200		4.2933
H12	3.3954	2.1495	2.1673	3.8928	3.4110	1.0856	4.5311	2.6019	2.5200	4.9782	4.2933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.911	C1	C3	H9	119.921
C1	C4	C5	118.911	C1	C4	H10	119.921
C2	C5	C4	118.911	C2	C5	H11	119.921
C2	C6	C3	118.911	C2	C6	H12	119.921
C3	C1	C4	122.178	C3	C1	F7	118.911
C3	C6	H12	121.168	C4	C1	F7	118.911
C4	C5	H11	121.168	C5	C2	C6	122.178
C5	C2	F8	118.911	C5	C4	H10	121.168
C6	C2	F8	118.911	C6	C3	H9	121.168

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

using model chemistry: B97D3/TZVP

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	0.236
2	C	0.236
3	C	-0.148
4	C	-0.148
5	C	-0.148
6	C	-0.148
7	F	-0.174
8	F	-0.174
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

<r²>	257.022
(<r²>)^1/2	16.032

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

using model chemistry: B97D3/TZVP

States and conformations

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