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	hartrees
Energy at 0K	-424.858914
Energy at 298.15K
HF Energy	-424.858914
Nuclear repulsion energy	332.862664

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	3397	3397	0.00	160.10	0.18	0.31
2	A_g	1721	1721	0.00	21.46	0.75	0.86
3	A_g	1389	1389	0.00	7.18	0.46	0.63
4	A_g	1205	1205	0.00	10.50	0.69	0.82
5	A_g	868	868	0.00	28.31	0.10	0.18
6	A_g	444	444	0.00	3.77	0.47	0.64
7	A_u	968	968	0.00	0.00	0.00	0.00
8	A_u	415	415	0.00	0.00	0.00	0.00
9	B_1g	824	824	0.00	5.69	0.75	0.86
10	B_1u	3377	3377	0.56	0.00	0.00	0.00
11	B_1u	1613	1613	171.02	0.00	0.00	0.00
12	B_1u	1345	1345	43.27	0.00	0.00	0.00
13	B_1u	1026	1026	1.39	0.00	0.00	0.00
14	B_1u	758	758	8.18	0.00	0.00	0.00
15	B_2g	943	943	0.00	2.70	0.75	0.86
16	B_2g	688	688	0.00	0.00	0.75	0.86
17	B_2g	358	358	0.00	1.27	0.75	0.86
18	B_2u	3394	3394	14.44	0.00	0.00	0.00
19	B_2u	1494	1494	0.10	0.00	0.00	0.00
20	B_2u	1306	1306	6.98	0.00	0.00	0.00
21	B_2u	1145	1145	2.65	0.00	0.00	0.00
22	B_2u	332	332	0.97	0.00	0.00	0.00
23	B_3g	3381	3381	0.00	89.28	0.75	0.86
24	B_3g	1624	1624	0.00	3.86	0.75	0.86
25	B_3g	1339	1339	0.00	2.97	0.75	0.86
26	B_3g	649	649	0.00	6.38	0.75	0.86
27	B_3g	429	429	0.00	0.58	0.75	0.86
28	B_3u	810	810	43.35	0.00	0.00	0.00
29	B_3u	497	497	3.56	0.00	0.00	0.00
30	B_3u	150	150	0.03	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.421
C2	0.000	-1.421
C3	1.240	0.704
C4	-1.240	0.704
C5	-1.240	-0.704
C6	1.240	-0.704
F7	0.000	2.798
F8	0.000	-2.798
H9	2.190	1.265
H10	-2.190	1.265
H11	-2.190	-1.265
H12	2.190	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8413	1.4321	1.4321	2.4600	2.4600	1.3774	4.2187	2.1958	2.1958	3.4654	3.4654
C2	2.8413		2.4600	2.4600	1.4321	1.4321	4.2187	1.3774	3.4654	3.4654	2.1958	2.1958
C3	1.4321	2.4600		2.4798	2.8517	1.4081	2.4336	3.7151	1.1035	3.4757	3.9550	2.1862
C4	1.4321	2.4600	2.4798		1.4081	2.8517	2.4336	3.7151	3.4757	1.1035	2.1862	3.9550
C5	2.4600	1.4321	2.8517	1.4081		2.4798	3.7151	2.4336	3.9550	2.1862	1.1035	3.4757
C6	2.4600	1.4321	1.4081	2.8517	2.4798		3.7151	2.4336	2.1862	3.9550	3.4757	1.1035
F7	1.3774	4.2187	2.4336	2.4336	3.7151	3.7151		5.5962	2.6736	2.6736	4.6157	4.6157
F8	4.2187	1.3774	3.7151	3.7151	2.4336	2.4336	5.5962		4.6157	4.6157	2.6736	2.6736
H9	2.1958	3.4654	1.1035	3.4757	3.9550	2.1862	2.6736	4.6157		4.3805	5.0584	2.5297
H10	2.1958	3.4654	3.4757	1.1035	2.1862	3.9550	2.6736	4.6157	4.3805		2.5297	5.0584
H11	3.4654	2.1958	3.9550	2.1862	1.1035	3.4757	4.6157	2.6736	5.0584	2.5297		4.3805
H12	3.4654	2.1958	2.1862	3.9550	3.4757	1.1035	4.6157	2.6736	2.5297	5.0584	4.3805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	120.027	C1	C3	H9	119.428
C1	C4	C5	120.027	C1	C4	H10	119.428
C2	C5	C4	120.027	C2	C5	H11	119.428
C2	C6	C3	120.027	C2	C6	H12	119.428
C3	C1	C4	119.946	C3	C1	F7	120.027
C3	C6	H12	120.545	C4	C1	F7	120.027
C4	C5	H11	120.545	C5	C2	C6	119.946
C5	C2	F8	120.027	C5	C4	H10	120.545
C6	C2	F8	120.027	C6	C3	H9	120.545

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

using model chemistry: B97D3/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	0.084
2	C	0.084
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.097
7	F	-0.054
8	F	-0.054
9	H	0.082
10	H	0.082
11	H	0.082
12	H	0.082

<r²>	264.244
(<r²>)^1/2	16.256

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

using model chemistry: B97D3/STO-3G

States and conformations

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