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	hartrees
Energy at 0K	-430.624160
Energy at 298.15K
HF Energy	-430.624160
Nuclear repulsion energy	339.124743

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	3136	3118	0.00	283.17	0.16	0.27
2	A_g	1584	1575	0.00	7.13	0.69	0.82
3	A_g	1249	1242	0.00	13.88	0.16	0.27
4	A_g	1129	1122	0.00	9.61	0.69	0.81
5	A_g	840	835	0.00	34.57	0.08	0.15
6	A_g	441	439	0.00	4.76	0.40	0.57
7	A_u	894	890	0.00	0.00	0.00	0.00
8	A_u	418	415	0.00	0.00	0.00	0.00
9	B_1g	792	788	0.00	4.91	0.75	0.86
10	B_1u	3121	3104	9.46	0.00	0.00	0.00
11	B_1u	1487	1479	209.74	0.00	0.00	0.00
12	B_1u	1207	1200	159.68	0.00	0.00	0.00
13	B_1u	989	984	0.46	0.00	0.00	0.00
14	B_1u	728	724	47.11	0.00	0.00	0.00
15	B_2g	900	895	0.00	2.39	0.75	0.86
16	B_2g	676	672	0.00	0.07	0.75	0.86
17	B_2g	368	366	0.00	3.58	0.75	0.86
18	B_2u	3134	3117	4.40	0.00	0.00	0.00
19	B_2u	1390	1383	0.28	0.00	0.00	0.00
20	B_2u	1311	1304	0.23	0.00	0.00	0.00
21	B_2u	1073	1068	11.78	0.00	0.00	0.00
22	B_2u	336	334	3.03	0.00	0.00	0.00
23	B_3g	3122	3105	0.00	129.83	0.75	0.86
24	B_3g	1577	1568	0.00	5.39	0.75	0.86
25	B_3g	1244	1237	0.00	3.24	0.75	0.86
26	B_3g	627	623	0.00	7.01	0.75	0.86
27	B_3g	431	429	0.00	0.14	0.75	0.86
28	B_3u	814	810	55.73	0.00	0.00	0.00
29	B_3u	505	502	8.60	0.00	0.00	0.00
30	B_3u	156	155	1.03	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.222	0.701
C4	-1.222	0.701
C5	-1.222	-0.701
C6	1.222	-0.701
F7	0.000	2.734
F8	0.000	-2.734
H9	2.154	1.267
H10	-2.154	1.267
H11	-2.154	-1.267
H12	2.154	-1.267

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7637	1.3989	1.3989	2.4151	2.4151	1.3526	4.1163	2.1567	2.1567	3.4140	3.4140
C2	2.7637		2.4151	2.4151	1.3989	1.3989	4.1163	1.3526	3.4140	3.4140	2.1567	2.1567
C3	1.3989	2.4151		2.4444	2.8181	1.4024	2.3723	3.6466	1.0899	3.4229	3.9077	2.1776
C4	1.3989	2.4151	2.4444		1.4024	2.8181	2.3723	3.6466	3.4229	1.0899	2.1776	3.9077
C5	2.4151	1.3989	2.8181	1.4024		2.4444	3.6466	2.3723	3.9077	2.1776	1.0899	3.4229
C6	2.4151	1.3989	1.4024	2.8181	2.4444		3.6466	2.3723	2.1776	3.9077	3.4229	1.0899
F7	1.3526	4.1163	2.3723	2.3723	3.6466	3.6466		5.4689	2.6060	2.6060	4.5443	4.5443
F8	4.1163	1.3526	3.6466	3.6466	2.3723	2.3723	5.4689		4.5443	4.5443	2.6060	2.6060
H9	2.1567	3.4140	1.0899	3.4229	3.9077	2.1776	2.6060	4.5443		4.3073	4.9975	2.5342
H10	2.1567	3.4140	3.4229	1.0899	2.1776	3.9077	2.6060	4.5443	4.3073		2.5342	4.9975
H11	3.4140	2.1567	3.9077	2.1776	1.0899	3.4229	4.5443	2.6060	4.9975	2.5342		4.3073
H12	3.4140	2.1567	2.1776	3.9077	3.4229	1.0899	4.5443	2.6060	2.5342	4.9975	4.3073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.113	C1	C3	H9	119.607
C1	C4	C5	119.113	C1	C4	H10	119.607
C2	C5	C4	119.113	C2	C5	H11	119.607
C2	C6	C3	119.113	C2	C6	H12	119.607
C3	C1	C4	121.773	C3	C1	F7	119.113
C3	C6	H12	121.280	C4	C1	F7	119.113
C4	C5	H11	121.280	C5	C2	C6	121.773
C5	C2	F8	119.113	C5	C4	H10	121.280
C6	C2	F8	119.113	C6	C3	H9	121.280

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.262
2	C	0.262
3	C	-0.201
4	C	-0.201
5	C	-0.201
6	C	-0.201
7	F	-0.049
8	F	-0.049
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095

<r²>	257.501
(<r²>)^1/2	16.047

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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