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	hartrees
Energy at 0K	-430.460839
Energy at 298.15K
HF Energy	-430.460839
Nuclear repulsion energy	339.251256

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	3178	3115	0.00	290.21	0.16	0.28
2	A_g	1630	1598	0.00	7.66	0.69	0.82
3	A_g	1269	1244	0.00	14.16	0.18	0.30
4	A_g	1151	1129	0.00	8.86	0.68	0.81
5	A_g	855	838	0.00	33.17	0.10	0.18
6	A_g	446	438	0.00	4.91	0.44	0.61
7	A_u	908	890	0.00	0.00	0.00	0.00
8	A_u	421	413	0.00	0.00	0.00	0.00
9	B_1g	779	763	0.00	5.75	0.75	0.86
10	B_1u	3163	3101	12.23	0.00	0.00	0.00
11	B_1u	1523	1493	220.68	0.00	0.00	0.00
12	B_1u	1224	1200	172.44	0.00	0.00	0.00
13	B_1u	1010	990	1.31	0.00	0.00	0.00
14	B_1u	733	719	51.94	0.00	0.00	0.00
15	B_2g	892	874	0.00	3.12	0.75	0.86
16	B_2g	664	651	0.00	0.16	0.75	0.86
17	B_2g	368	361	0.00	4.04	0.75	0.86
18	B_2u	3176	3114	8.51	0.00	0.00	0.00
19	B_2u	1426	1398	0.71	0.00	0.00	0.00
20	B_2u	1352	1325	0.14	0.00	0.00	0.00
21	B_2u	1096	1075	12.29	0.00	0.00	0.00
22	B_2u	341	335	3.42	0.00	0.00	0.00
23	B_3g	3165	3103	0.00	136.26	0.75	0.86
24	B_3g	1619	1588	0.00	6.44	0.75	0.86
25	B_3g	1283	1258	0.00	2.44	0.75	0.86
26	B_3g	634	622	0.00	7.65	0.75	0.86
27	B_3g	439	430	0.00	0.16	0.75	0.86
28	B_3u	809	793	73.72	0.00	0.00	0.00
29	B_3u	500	490	9.58	0.00	0.00	0.00
30	B_3u	156	153	1.14	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.222	0.700
C4	-1.222	0.700
C5	-1.222	-0.700
C6	1.222	-0.700
F7	0.000	2.734
F8	0.000	-2.734
H9	2.153	1.265
H10	-2.153	1.265
H11	-2.153	-1.265
H12	2.153	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7558	1.3972	1.3972	2.4107	2.4107	1.3564	4.1122	2.1556	2.1556	3.4086	3.4086
C2	2.7558		2.4107	2.4107	1.3972	1.3972	4.1122	1.3564	3.4086	3.4086	2.1556	2.1556
C3	1.3972	2.4107		2.4437	2.8165	1.4004	2.3729	3.6454	1.0887	3.4214	3.9050	2.1745
C4	1.3972	2.4107	2.4437		1.4004	2.8165	2.3729	3.6454	3.4214	1.0887	2.1745	3.9050
C5	2.4107	1.3972	2.8165	1.4004		2.4437	3.6454	2.3729	3.9050	2.1745	1.0887	3.4214
C6	2.4107	1.3972	1.4004	2.8165	2.4437		3.6454	2.3729	2.1745	3.9050	3.4214	1.0887
F7	1.3564	4.1122	2.3729	2.3729	3.6454	3.6454		5.4686	2.6062	2.6062	4.5419	4.5419
F8	4.1122	1.3564	3.6454	3.6454	2.3729	2.3729	5.4686		4.5419	4.5419	2.6062	2.6062
H9	2.1556	3.4086	1.0887	3.4214	3.9050	2.1745	2.6062	4.5419		4.3052	4.9936	2.5301
H10	2.1556	3.4086	3.4214	1.0887	2.1745	3.9050	2.6062	4.5419	4.3052		2.5301	4.9936
H11	3.4086	2.1556	3.9050	2.1745	1.0887	3.4214	4.5419	2.6062	4.9936	2.5301		4.3052
H12	3.4086	2.1556	2.1745	3.9050	3.4214	1.0887	4.5419	2.6062	2.5301	4.9936	4.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.016	C1	C3	H9	119.733
C1	C4	C5	119.016	C1	C4	H10	119.733
C2	C5	C4	119.016	C2	C5	H11	119.733
C2	C6	C3	119.016	C2	C6	H12	119.733
C3	C1	C4	121.969	C3	C1	F7	119.016
C3	C6	H12	121.252	C4	C1	F7	119.016
C4	C5	H11	121.252	C5	C2	C6	121.969
C5	C2	F8	119.016	C5	C4	H10	121.252
C6	C2	F8	119.016	C6	C3	H9	121.252

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

using model chemistry: B97D3/6-31G*

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	0.378
2	C	0.378
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	F	-0.285
8	F	-0.285
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160

<r²>	257.077
(<r²>)^1/2	16.034

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

using model chemistry: B97D3/6-31G*

States and conformations

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