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	hartrees
Energy at 0K	-424.814341
Energy at 298.15K
HF Energy	-424.814341
Nuclear repulsion energy	331.363453

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	3362	3110	0.00	164.01	0.18	0.31
2	A_g	1685	1559	0.00	21.71	0.75	0.86
3	A_g	1365	1263	0.00	7.41	0.49	0.66
4	A_g	1193	1103	0.00	10.07	0.70	0.82
5	A_g	851	788	0.00	28.99	0.10	0.18
6	A_g	437	404	0.00	3.89	0.47	0.64
7	A_u	960	888	0.00	0.00	0.00	0.00
8	A_u	411	380	0.00	0.00	0.00	0.00
9	B_1g	818	757	0.00	5.93	0.75	0.86
10	B_1u	3343	3093	0.50	0.00	0.00	0.00
11	B_1u	1587	1468	157.82	0.00	0.75	0.86
12	B_1u	1331	1231	42.70	0.00	0.00	0.00
13	B_1u	1010	934	1.71	0.00	0.00	0.00
14	B_1u	746	690	7.50	0.00	0.00	0.00
15	B_2g	935	865	0.00	2.77	0.75	0.86
16	B_2g	679	629	0.00	0.00	0.75	0.86
17	B_2g	352	326	0.00	1.27	0.75	0.86
18	B_2u	3359	3108	13.21	0.00	0.00	0.00
19	B_2u	1468	1358	0.13	0.00	0.00	0.00
20	B_2u	1266	1171	7.48	0.00	0.00	0.00
21	B_2u	1131	1046	2.92	0.00	0.00	0.00
22	B_2u	325	300	0.67	0.00	0.00	0.00
23	B_3g	3347	3096	0.00	91.25	0.75	0.86
24	B_3g	1587	1468	0.00	3.84	0.75	0.86
25	B_3g	1327	1227	0.00	2.89	0.75	0.86
26	B_3g	640	592	0.00	6.47	0.75	0.86
27	B_3g	420	389	0.00	0.63	0.75	0.86
28	B_3u	803	743	42.72	0.00	0.00	0.00
29	B_3u	492	455	3.91	0.00	0.00	0.00
30	B_3u	148	137	0.00	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.427
C2	0.000	-1.427
C3	1.246	0.707
C4	-1.246	0.707
C5	-1.246	-0.707
C6	1.246	-0.707
F7	0.000	2.811
F8	0.000	-2.811
H9	2.198	1.270
H10	-2.198	1.270
H11	-2.198	-1.270
H12	2.198	-1.270

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8544	1.4392	1.4392	2.4714	2.4714	1.3836	4.2380	2.2041	2.2041	3.4793	3.4793
C2	2.8544		2.4714	2.4714	1.4392	1.4392	4.2380	1.3836	3.4793	3.4793	2.2041	2.2041
C3	1.4392	2.4714		2.4922	2.8655	1.4141	2.4451	3.7321	1.1060	3.4901	3.9713	2.1940
C4	1.4392	2.4714	2.4922		1.4141	2.8655	2.4451	3.7321	3.4901	1.1060	2.1940	3.9713
C5	2.4714	1.4392	2.8655	1.4141		2.4922	3.7321	2.4451	3.9713	2.1940	1.1060	3.4901
C6	2.4714	1.4392	1.4141	2.8655	2.4922		3.7321	2.4451	2.1940	3.9713	3.4901	1.1060
F7	1.3836	4.2380	2.4451	2.4451	3.7321	3.7321		5.6216	2.6849	2.6849	4.6349	4.6349
F8	4.2380	1.3836	3.7321	3.7321	2.4451	2.4451	5.6216		4.6349	4.6349	2.6849	2.6849
H9	2.2041	3.4793	1.1060	3.4901	3.9713	2.1940	2.6849	4.6349		4.3968	5.0773	2.5390
H10	2.2041	3.4793	3.4901	1.1060	2.1940	3.9713	2.6849	4.6349	4.3968		2.5390	5.0773
H11	3.4793	2.2041	3.9713	2.1940	1.1060	3.4901	4.6349	2.6849	5.0773	2.5390		4.3968
H12	3.4793	2.2041	2.1940	3.9713	3.4901	1.1060	4.6349	2.6849	2.5390	5.0773	4.3968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	120.024	C1	C3	H9	119.410
C1	C4	C5	120.024	C1	C4	H10	119.410
C2	C5	C4	120.024	C2	C5	H11	119.410
C2	C6	C3	120.024	C2	C6	H12	119.410
C3	C1	C4	119.953	C3	C1	F7	120.024
C3	C6	H12	120.567	C4	C1	F7	120.024
C4	C5	H11	120.567	C5	C2	C6	119.953
C5	C2	F8	120.024	C5	C4	H10	120.567
C6	C2	F8	120.024	C6	C3	H9	120.567

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

using model chemistry: BLYP/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	0.072
2	C	0.072
3	C	-0.098
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	F	-0.038
8	F	-0.038
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081

<r²>	266.293
(<r²>)^1/2	16.318

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

using model chemistry: BLYP/STO-3G

States and conformations

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