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	hartrees
Energy at 0K	-430.633054
Energy at 298.15K
HF Energy	-430.633054
Nuclear repulsion energy	340.345308

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	3163	3114	0.00	318.06	0.13	0.23
2	A_g	1602	1577	0.00	5.68	0.75	0.86
3	A_g	1231	1212	0.00	31.93	0.06	0.12
4	A_g	1139	1121	0.00	8.71	0.53	0.69
5	A_g	846	834	0.00	41.25	0.05	0.09
6	A_g	448	441	0.00	6.16	0.28	0.44
7	A_u	931	916	0.00	0.00	0.00	0.00
8	A_u	425	419	0.00	0.00	0.00	0.00
9	B_1g	784	772	0.00	0.39	0.75	0.86
10	B_1u	3148	3100	7.83	0.00	0.00	0.00
11	B_1u	1499	1476	228.00	0.00	0.00	0.00
12	B_1u	1188	1170	220.26	0.00	0.00	0.00
13	B_1u	1008	992	1.03	0.00	0.00	0.00
14	B_1u	730	719	71.87	0.00	0.00	0.00
15	B_2g	918	904	0.00	0.00	0.75	0.86
16	B_2g	692	681	0.00	1.03	0.75	0.86
17	B_2g	363	358	0.00	3.14	0.75	0.86
18	B_2u	3162	3113	2.45	0.00	0.00	0.00
19	B_2u	1411	1390	0.71	0.00	0.00	0.00
20	B_2u	1333	1313	0.08	0.00	0.00	0.00
21	B_2u	1087	1071	10.75	0.00	0.00	0.00
22	B_2u	342	337	3.73	0.00	0.00	0.00
23	B_3g	3150	3102	0.00	127.38	0.75	0.86
24	B_3g	1608	1584	0.00	7.73	0.75	0.86
25	B_3g	1276	1257	0.00	1.48	0.75	0.86
26	B_3g	634	624	0.00	5.17	0.75	0.86
27	B_3g	441	435	0.00	0.06	0.75	0.86
28	B_3u	827	814	69.84	0.00	0.00	0.00
29	B_3u	502	495	19.32	0.00	0.00	0.00
30	B_3u	153	151	1.44	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.217	0.698
C4	-1.217	0.698
C5	-1.217	-0.698
C6	1.217	-0.698
F7	0.000	2.728
F8	0.000	-2.728
H9	2.145	1.259
H10	-2.145	1.259
H11	-2.145	-1.259
H12	2.145	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7385	1.3900	1.3900	2.3987	2.3987	1.3584	4.0969	2.1474	2.1474	3.3924	3.3924
C2	2.7385		2.3987	2.3987	1.3900	1.3900	4.0969	1.3584	3.3924	3.3924	2.1474	2.1474
C3	1.3900	2.3987		2.4340	2.8057	1.3955	2.3668	3.6352	1.0843	3.4082	3.8898	2.1657
C4	1.3900	2.3987	2.4340		1.3955	2.8057	2.3668	3.6352	3.4082	1.0843	2.1657	3.8898
C5	2.3987	1.3900	2.8057	1.3955		2.4340	3.6352	2.3668	3.8898	2.1657	1.0843	3.4082
C6	2.3987	1.3900	1.3955	2.8057	2.4340		3.6352	2.3668	2.1657	3.8898	3.4082	1.0843
F7	1.3584	4.0969	2.3668	2.3668	3.6352	3.6352		5.4553	2.5992	2.5992	4.5271	4.5271
F8	4.0969	1.3584	3.6352	3.6352	2.3668	2.3668	5.4553		4.5271	4.5271	2.5992	2.5992
H9	2.1474	3.3924	1.0843	3.4082	3.8898	2.1657	2.5992	4.5271		4.2893	4.9739	2.5184
H10	2.1474	3.3924	3.4082	1.0843	2.1657	3.8898	2.5992	4.5271	4.2893		2.5184	4.9739
H11	3.3924	2.1474	3.8898	2.1657	1.0843	3.4082	4.5271	2.5992	4.9739	2.5184		4.2893
H12	3.3924	2.1474	2.1657	3.8898	3.4082	1.0843	4.5271	2.5992	2.5184	4.9739	4.2893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.888	C1	C3	H9	119.927
C1	C4	C5	118.888	C1	C4	H10	119.927
C2	C5	C4	118.888	C2	C5	H11	119.927
C2	C6	C3	118.888	C2	C6	H12	119.927
C3	C1	C4	122.223	C3	C1	F7	118.888
C3	C6	H12	121.184	C4	C1	F7	118.888
C4	C5	H11	121.184	C5	C2	C6	122.223
C5	C2	F8	118.888	C5	C4	H10	121.184
C6	C2	F8	118.888	C6	C3	H9	121.184

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.671
2	C	0.671
3	C	-0.460
4	C	-0.460
5	C	-0.460
6	C	-0.460
7	F	-0.473
8	F	-0.473
9	H	0.362
10	H	0.362
11	H	0.362
12	H	0.362

<r²>	256.605
(<r²>)^1/2	16.019

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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