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	hartrees
Energy at 0K	-424.923680
Energy at 298.15K
HF Energy	-424.923680
Nuclear repulsion energy	335.874491

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	3517	3517	0.00	143.24	0.18	0.31
2	A_g	1811	1811	0.00	24.80	0.73	0.85
3	A_g	1447	1447	0.00	7.51	0.26	0.41
4	A_g	1246	1246	0.00	10.50	0.66	0.80
5	A_g	912	912	0.00	25.57	0.10	0.18
6	A_g	460	460	0.00	3.12	0.49	0.66
7	A_u	1041	1041	0.00	0.00	0.00	0.00
8	A_u	437	437	0.00	0.00	0.00	0.00
9	B_1g	889	889	0.00	5.72	0.75	0.86
10	B_1u	3497	3497	3.39	0.00	0.00	0.00
11	B_1u	1685	1685	192.27	0.00	0.00	0.00
12	B_1u	1397	1397	38.47	0.00	0.00	0.00
13	B_1u	1071	1071	0.57	0.00	0.00	0.00
14	B_1u	786	786	9.37	0.00	0.00	0.00
15	B_2g	1014	1014	0.00	2.90	0.75	0.86
16	B_2g	748	748	0.00	0.00	0.75	0.86
17	B_2g	382	382	0.00	1.35	0.75	0.86
18	B_2u	3515	3515	33.71	0.00	0.00	0.00
19	B_2u	1547	1547	0.01	0.00	0.00	0.00
20	B_2u	1287	1287	10.31	0.00	0.00	0.00
21	B_2u	1187	1187	3.48	0.00	0.00	0.00
22	B_2u	345	345	1.59	0.00	0.00	0.00
23	B_3g	3502	3502	0.00	81.39	0.75	0.86
24	B_3g	1718	1718	0.00	4.71	0.75	0.86
25	B_3g	1388	1388	0.00	2.95	0.75	0.86
26	B_3g	674	674	0.00	6.07	0.75	0.86
27	B_3g	446	446	0.00	0.51	0.75	0.86
28	B_3u	874	874	47.93	0.00	0.00	0.00
29	B_3u	534	534	2.61	0.00	0.00	0.00
30	B_3u	160	160	0.22	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.407
C2	0.000	-1.407
C3	1.227	0.699
C4	-1.227	0.699
C5	-1.227	-0.699
C6	1.227	-0.699
F7	0.000	2.775
F8	0.000	-2.775
H9	2.170	1.255
H10	-2.170	1.255
H11	-2.170	-1.255
H12	2.170	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8134	1.4163	1.4163	2.4366	2.4366	1.3681	4.1816	2.1756	2.1756	3.4346	3.4346
C2	2.8134		2.4366	2.4366	1.4163	1.4163	4.1816	1.3681	3.4346	3.4346	2.1756	2.1756
C3	1.4163	2.4366		2.4531	2.8232	1.3974	2.4114	3.6837	1.0957	3.4422	3.9188	2.1700
C4	1.4163	2.4366	2.4531		1.3974	2.8232	2.4114	3.6837	3.4422	1.0957	2.1700	3.9188
C5	2.4366	1.4163	2.8232	1.3974		2.4531	3.6837	2.4114	3.9188	2.1700	1.0957	3.4422
C6	2.4366	1.4163	1.3974	2.8232	2.4531		3.6837	2.4114	2.1700	3.9188	3.4422	1.0957
F7	1.3681	4.1816	2.4114	2.4114	3.6837	3.6837		5.5497	2.6494	2.6494	4.5774	4.5774
F8	4.1816	1.3681	3.6837	3.6837	2.4114	2.4114	5.5497		4.5774	4.5774	2.6494	2.6494
H9	2.1756	3.4346	1.0957	3.4422	3.9188	2.1700	2.6494	4.5774		4.3407	5.0144	2.5106
H10	2.1756	3.4346	3.4422	1.0957	2.1700	3.9188	2.6494	4.5774	4.3407		2.5106	5.0144
H11	3.4346	2.1756	3.9188	2.1700	1.0957	3.4422	4.5774	2.6494	5.0144	2.5106		4.3407
H12	3.4346	2.1756	2.1700	3.9188	3.4422	1.0957	4.5774	2.6494	2.5106	5.0144	4.3407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.995	C1	C3	H9	119.474
C1	C4	C5	119.995	C1	C4	H10	119.474
C2	C5	C4	119.995	C2	C5	H11	119.474
C2	C6	C3	119.995	C2	C6	H12	119.474
C3	C1	C4	120.010	C3	C1	F7	119.995
C3	C6	H12	120.531	C4	C1	F7	119.995
C4	C5	H11	120.531	C5	C2	C6	120.010
C5	C2	F8	119.995	C5	C4	H10	120.531
C6	C2	F8	119.995	C6	C3	H9	120.531

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

using model chemistry: wB97X-D/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	0.093
2	C	0.093
3	C	-0.099
4	C	-0.099
5	C	-0.099
6	C	-0.099
7	F	-0.072
8	F	-0.072
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	260.223
(<r²>)^1/2	16.131

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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