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	hartrees
Energy at 0K	-430.580718
Energy at 298.15K
HF Energy	-430.580718
Nuclear repulsion energy	341.856766

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	3261	3093	0.00	263.06	0.16	0.27
2	A_g	1713	1624	0.00	6.64	0.69	0.81
3	A_g	1329	1261	0.00	15.41	0.16	0.28
4	A_g	1183	1122	0.00	8.64	0.69	0.82
5	A_g	889	843	0.00	31.37	0.10	0.18
6	A_g	460	437	0.00	4.48	0.47	0.64
7	A_u	971	921	0.00	0.00	0.00	0.00
8	A_u	439	416	0.00	0.00	0.00	0.00
9	B_1g	829	787	0.00	4.86	0.75	0.86
10	B_1u	3246	3079	6.34	0.00	0.00	0.00
11	B_1u	1587	1505	261.63	0.00	0.00	0.00
12	B_1u	1276	1210	155.87	0.00	0.00	0.00
13	B_1u	1042	988	2.77	0.00	0.00	0.00
14	B_1u	760	721	51.75	0.00	0.00	0.00
15	B_2g	949	900	0.00	2.75	0.75	0.86
16	B_2g	704	668	0.00	0.14	0.75	0.86
17	B_2g	388	368	0.00	4.20	0.75	0.86
18	B_2u	3260	3092	1.82	0.00	0.16	0.27
19	B_2u	1478	1402	0.64	0.00	0.00	0.00
20	B_2u	1348	1278	1.07	0.00	0.17	0.28
21	B_2u	1127	1069	13.71	0.00	0.00	0.00
22	B_2u	354	336	4.08	0.00	0.00	0.00
23	B_3g	3248	3081	0.00	122.35	0.75	0.86
24	B_3g	1698	1610	0.00	7.45	0.75	0.86
25	B_3g	1320	1252	0.00	2.11	0.75	0.86
26	B_3g	654	621	0.00	7.35	0.75	0.86
27	B_3g	454	431	0.00	0.10	0.75	0.86
28	B_3u	859	815	89.32	0.00	0.00	0.00
29	B_3u	525	498	10.37	0.00	0.00	0.00
30	B_3u	164	156	1.50	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.711
F8	0.000	-2.711
H9	2.140	1.259
H10	-2.140	1.259
H11	-2.140	-1.259
H12	2.140	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7369	1.3871	1.3871	2.3941	2.3941	1.3427	4.0796	2.1423	2.1423	3.3882	3.3882
C2	2.7369		2.3941	2.3941	1.3871	1.3871	4.0796	1.3427	3.3882	3.3882	2.1423	2.1423
C3	1.3871	2.3941		2.4261	2.7967	1.3913	2.3524	3.6163	1.0842	3.3995	3.8806	2.1629
C4	1.3871	2.3941	2.4261		1.3913	2.7967	2.3524	3.6163	3.3995	1.0842	2.1629	3.8806
C5	2.3941	1.3871	2.7967	1.3913		2.4261	3.6163	2.3524	3.8806	2.1629	1.0842	3.3995
C6	2.3941	1.3871	1.3913	2.7967	2.4261		3.6163	2.3524	2.1629	3.8806	3.3995	1.0842
F7	1.3427	4.0796	2.3524	2.3524	3.6163	3.6163		5.4223	2.5859	2.5859	4.5097	4.5097
F8	4.0796	1.3427	3.6163	3.6163	2.3524	2.3524	5.4223		4.5097	4.5097	2.5859	2.5859
H9	2.1423	3.3882	1.0842	3.3995	3.8806	2.1629	2.5859	4.5097		4.2790	4.9647	2.5175
H10	2.1423	3.3882	3.3995	1.0842	2.1629	3.8806	2.5859	4.5097	4.2790		2.5175	4.9647
H11	3.3882	2.1423	3.8806	2.1629	1.0842	3.3995	4.5097	2.5859	4.9647	2.5175		4.2790
H12	3.3882	2.1423	2.1629	3.8806	3.3995	1.0842	4.5097	2.5859	2.5175	4.9647	4.2790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.014	C1	C3	H9	119.695
C1	C4	C5	119.014	C1	C4	H10	119.695
C2	C5	C4	119.014	C2	C5	H11	119.695
C2	C6	C3	119.014	C2	C6	H12	119.695
C3	C1	C4	121.972	C3	C1	F7	119.014
C3	C6	H12	121.291	C4	C1	F7	119.014
C4	C5	H11	121.291	C5	C2	C6	121.972
C5	C2	F8	119.014	C5	C4	H10	121.291
C6	C2	F8	119.014	C6	C3	H9	121.291

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

using model chemistry: wB97X-D/6-31G*

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	-0.238
4	C	-0.238
5	C	-0.238
6	C	-0.238
7	F	-0.303
8	F	-0.303
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196

<r²>	253.595
(<r²>)^1/2	15.925

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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