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	hartrees
Energy at 0K	-430.297873
Energy at 298.15K
HF Energy	-430.297873
Nuclear repulsion energy	338.210256

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	3152	3133	0.00	333.37	0.13	0.23
2	A_g	1600	1590	0.00	5.00	0.75	0.86
3	A_g	1228	1221	0.00	32.60	0.07	0.13
4	A_g	1114	1107	0.00	9.01	0.56	0.72
5	A_g	839	834	0.00	41.17	0.05	0.10
6	A_g	438	435	0.00	6.01	0.31	0.47
7	A_u	911	905	0.00	0.00	0.00	0.00
8	A_u	417	415	0.00	0.00	0.00	0.00
9	B_1g	769	765	0.00	0.21	0.75	0.86
10	B_1u	3138	3119	4.81	0.00	0.00	0.00
11	B_1u	1474	1465	243.67	0.00	0.00	0.00
12	B_1u	1162	1155	187.26	0.00	0.00	0.00
13	B_1u	984	978	6.78	0.00	0.00	0.00
14	B_1u	715	711	64.63	0.00	0.00	0.00
15	B_2g	895	890	0.00	0.00	0.75	0.86
16	B_2g	686	682	0.00	0.81	0.75	0.86
17	B_2g	358	355	0.00	2.89	0.75	0.86
18	B_2u	3152	3133	0.22	0.00	0.00	0.00
19	B_2u	1396	1388	0.69	0.00	0.00	0.00
20	B_2u	1366	1358	0.12	0.00	0.00	0.00
21	B_2u	1065	1059	11.17	0.00	0.00	0.00
22	B_2u	333	331	3.81	0.00	0.00	0.00
23	B_3g	3141	3122	0.00	131.42	0.75	0.86
24	B_3g	1613	1603	0.00	7.03	0.75	0.86
25	B_3g	1237	1229	0.00	1.71	0.75	0.86
26	B_3g	619	615	0.00	5.46	0.75	0.86
27	B_3g	426	423	0.00	0.07	0.75	0.86
28	B_3u	812	807	72.61	0.00	0.00	0.00
29	B_3u	490	487	20.02	0.00	0.00	0.00
30	B_3u	151	150	1.47	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.226	0.702
C4	-1.226	0.702
C5	-1.226	-0.702
C6	1.226	-0.702
F7	0.000	2.742
F8	0.000	-2.742
H9	2.163	1.271
H10	-2.163	1.271
H11	-2.163	-1.271
H12	2.163	-1.271

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7485	1.3979	1.3979	2.4111	2.4111	1.3681	4.1166	2.1655	2.1655	3.4173	3.4173
C2	2.7485		2.4111	2.4111	1.3979	1.3979	4.1166	1.3681	3.4173	3.4173	2.1655	2.1655
C3	1.3979	2.4111		2.4514	2.8251	1.4041	2.3802	3.6560	1.0967	3.4363	3.9215	2.1847
C4	1.3979	2.4111	2.4514		1.4041	2.8251	2.3802	3.6560	3.4363	1.0967	2.1847	3.9215
C5	2.4111	1.3979	2.8251	1.4041		2.4514	3.6560	2.3802	3.9215	2.1847	1.0967	3.4363
C6	2.4111	1.3979	1.4041	2.8251	2.4514		3.6560	2.3802	2.1847	3.9215	3.4363	1.0967
F7	1.3681	4.1166	2.3802	2.3802	3.6560	3.6560		5.4847	2.6159	2.6159	4.5595	4.5595
F8	4.1166	1.3681	3.6560	3.6560	2.3802	2.3802	5.4847		4.5595	4.5595	2.6159	2.6159
H9	2.1655	3.4173	1.0967	3.4363	3.9215	2.1847	2.6159	4.5595		4.3262	5.0181	2.5427
H10	2.1655	3.4173	3.4363	1.0967	2.1847	3.9215	2.6159	4.5595	4.3262		2.5427	5.0181
H11	3.4173	2.1655	3.9215	2.1847	1.0967	3.4363	4.5595	2.6159	5.0181	2.5427		4.3262
H12	3.4173	2.1655	2.1847	3.9215	3.4363	1.0967	4.5595	2.6159	2.5427	5.0181	4.3262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.741	C1	C3	H9	119.987
C1	C4	C5	118.741	C1	C4	H10	119.987
C2	C5	C4	118.741	C2	C5	H11	119.987
C2	C6	C3	118.741	C2	C6	H12	119.987
C3	C1	C4	122.519	C3	C1	F7	118.741
C3	C6	H12	121.272	C4	C1	F7	118.741
C4	C5	H11	121.272	C5	C2	C6	122.519
C5	C2	F8	118.741	C5	C4	H10	121.272
C6	C2	F8	118.741	C6	C3	H9	121.272

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.208
2	C	0.208
3	C	0.802
4	C	0.802
5	C	0.802
6	C	0.802
7	F	-0.559
8	F	-0.559
9	H	-0.627
10	H	-0.627
11	H	-0.627
12	H	-0.627

<r²>	259.514
(<r²>)^1/2	16.109

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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