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	hartrees
Energy at 0K	-424.633197
Energy at 298.15K
HF Energy	-424.633197
Nuclear repulsion energy	336.255154

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	3521	3109	0.00	144.61	0.18	0.31
2	A_g	1804	1593	0.00	24.08	0.74	0.85
3	A_g	1456	1286	0.00	7.13	0.31	0.47
4	A_g	1239	1094	0.00	10.49	0.67	0.80
5	A_g	911	804	0.00	25.60	0.10	0.18
6	A_g	459	405	0.00	3.14	0.49	0.66
7	A_u	1034	914	0.00	0.00	0.00	0.00
8	A_u	437	386	0.00	0.00	0.00	0.00
9	B_1g	881	778	0.00	5.49	0.75	0.86
10	B_1u	3501	3092	3.40	0.00	0.00	0.00
11	B_1u	1685	1488	197.86	0.00	0.00	0.00
12	B_1u	1398	1234	34.92	0.00	0.00	0.00
13	B_1u	1067	942	0.57	0.00	0.00	0.00
14	B_1u	787	695	8.81	0.00	0.00	0.00
15	B_2g	1008	890	0.00	2.72	0.75	0.86
16	B_2g	744	657	0.00	0.00	0.75	0.86
17	B_2g	381	336	0.00	1.33	0.75	0.86
18	B_2u	3518	3107	33.30	0.00	0.00	0.00
19	B_2u	1548	1367	0.00	0.00	0.00	0.00
20	B_2u	1332	1176	8.67	0.00	0.00	0.00
21	B_2u	1180	1042	3.00	0.00	0.00	0.00
22	B_2u	342	302	1.47	0.00	0.00	0.00
23	B_3g	3506	3096	0.00	81.81	0.75	0.86
24	B_3g	1710	1510	0.00	4.39	0.75	0.86
25	B_3g	1381	1220	0.00	2.92	0.75	0.86
26	B_3g	671	593	0.00	6.05	0.75	0.86
27	B_3g	440	389	0.00	0.50	0.75	0.86
28	B_3u	870	768	48.64	0.00	0.00	0.00
29	B_3u	531	469	3.29	0.00	0.00	0.00
30	B_3u	159	141	0.15	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.406
C2	0.000	-1.406
C3	1.226	0.698
C4	-1.226	0.698
C5	-1.226	-0.698
C6	1.226	-0.698
F7	0.000	2.771
F8	0.000	-2.771
H9	2.169	1.255
H10	-2.169	1.255
H11	-2.169	-1.255
H12	2.169	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8126	1.4157	1.4157	2.4350	2.4350	1.3645	4.1771	2.1738	2.1738	3.4329	3.4329
C2	2.8126		2.4350	2.4350	1.4157	1.4157	4.1771	1.3645	3.4329	3.4329	2.1738	2.1738
C3	1.4157	2.4350		2.4513	2.8207	1.3955	2.4082	3.6787	1.0952	3.4396	3.9158	2.1685
C4	1.4157	2.4350	2.4513		1.3955	2.8207	2.4082	3.6787	3.4396	1.0952	2.1685	3.9158
C5	2.4350	1.4157	2.8207	1.3955		2.4513	3.6787	2.4082	3.9158	2.1685	1.0952	3.4396
C6	2.4350	1.4157	1.3955	2.8207	2.4513		3.6787	2.4082	2.1685	3.9158	3.4396	1.0952
F7	1.3645	4.1771	2.4082	2.4082	3.6787	3.6787		5.5416	2.6458	2.6458	4.5727	4.5727
F8	4.1771	1.3645	3.6787	3.6787	2.4082	2.4082	5.5416		4.5727	4.5727	2.6458	2.6458
H9	2.1738	3.4329	1.0952	3.4396	3.9158	2.1685	2.6458	4.5727		4.3371	5.0110	2.5100
H10	2.1738	3.4329	3.4396	1.0952	2.1685	3.9158	2.6458	4.5727	4.3371		2.5100	5.0110
H11	3.4329	2.1738	3.9158	2.1685	1.0952	3.4396	4.5727	2.6458	5.0110	2.5100		4.3371
H12	3.4329	2.1738	2.1685	3.9158	3.4396	1.0952	4.5727	2.6458	2.5100	5.0110	4.3371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	120.031	C1	C3	H9	119.387
C1	C4	C5	120.031	C1	C4	H10	119.387
C2	C5	C4	120.031	C2	C5	H11	119.387
C2	C6	C3	120.031	C2	C6	H12	119.387
C3	C1	C4	119.938	C3	C1	F7	120.031
C3	C6	H12	120.582	C4	C1	F7	120.031
C4	C5	H11	120.582	C5	C2	C6	119.938
C5	C2	F8	120.031	C5	C4	H10	120.582
C6	C2	F8	120.031	C6	C3	H9	120.582

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

using model chemistry: HSEh1PBE/STO-3G

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	0.089
2	C	0.089
3	C	-0.103
4	C	-0.103
5	C	-0.103
6	C	-0.103
7	F	-0.066
8	F	-0.066
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	259.567
(<r²>)^1/2	16.111

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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