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	hartrees
Energy at 0K	-430.233880
Energy at 298.15K
HF Energy	-430.233880
Nuclear repulsion energy	339.037993

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	3163	3111	0.00	283.53	0.16	0.27
2	A_g	1629	1602	0.00	7.51	0.68	0.81
3	A_g	1277	1256	0.00	13.34	0.18	0.31
4	A_g	1135	1117	0.00	9.16	0.69	0.82
5	A_g	855	840	0.00	33.50	0.10	0.17
6	A_g	442	434	0.00	4.71	0.45	0.62
7	A_u	900	886	0.00	0.00	0.00	0.00
8	A_u	419	412	0.00	0.00	0.00	0.00
9	B_1g	775	762	0.00	6.21	0.75	0.86
10	B_1u	3149	3097	7.96	0.00	0.00	0.00
11	B_1u	1516	1491	233.71	0.00	0.00	0.00
12	B_1u	1222	1201	149.67	0.00	0.00	0.00
13	B_1u	1000	983	1.80	0.00	0.00	0.00
14	B_1u	731	719	45.97	0.00	0.00	0.00
15	B_2g	885	870	0.00	3.40	0.75	0.86
16	B_2g	662	651	0.00	0.16	0.75	0.86
17	B_2g	367	361	0.00	3.94	0.75	0.86
18	B_2u	3162	3110	2.67	0.00	0.00	0.00
19	B_2u	1419	1395	0.78	0.00	0.00	0.00
20	B_2u	1364	1341	0.12	0.00	0.00	0.00
21	B_2u	1082	1064	13.24	0.00	0.00	0.00
22	B_2u	337	332	3.06	0.00	0.00	0.00
23	B_3g	3151	3099	0.00	132.44	0.75	0.86
24	B_3g	1617	1590	0.00	5.82	0.75	0.86
25	B_3g	1262	1242	0.00	2.74	0.75	0.86
26	B_3g	626	616	0.00	7.81	0.75	0.86
27	B_3g	431	424	0.00	0.15	0.75	0.86
28	B_3u	805	791	72.91	0.00	0.00	0.00
29	B_3u	498	489	10.52	0.00	0.00	0.00
30	B_3u	156	153	0.90	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.223	0.701
C4	-1.223	0.701
C5	-1.223	-0.701
C6	1.223	-0.701
F7	0.000	2.735
F8	0.000	-2.735
H9	2.156	1.269
H10	-2.156	1.269
H11	-2.156	-1.269
H12	2.156	-1.269

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7589	1.3985	1.3985	2.4128	2.4128	1.3553	4.1142	2.1592	2.1592	3.4152	3.4152
C2	2.7589		2.4128	2.4128	1.3985	1.3985	4.1142	1.3553	3.4152	3.4152	2.1592	2.1592
C3	1.3985	2.4128		2.4454	2.8184	1.4011	2.3734	3.6464	1.0931	3.4266	3.9112	2.1796
C4	1.3985	2.4128	2.4454		1.4011	2.8184	2.3734	3.6464	3.4266	1.0931	2.1796	3.9112
C5	2.4128	1.3985	2.8184	1.4011		2.4454	3.6464	2.3734	3.9112	2.1796	1.0931	3.4266
C6	2.4128	1.3985	1.4011	2.8184	2.4454		3.6464	2.3734	2.1796	3.9112	3.4266	1.0931
F7	1.3553	4.1142	2.3734	2.3734	3.6464	3.6464		5.4695	2.6074	2.6074	4.5475	4.5475
F8	4.1142	1.3553	3.6464	3.6464	2.3734	2.3734	5.4695		4.5475	4.5475	2.6074	2.6074
H9	2.1592	3.4152	1.0931	3.4266	3.9112	2.1796	2.6074	4.5475		4.3128	5.0041	2.5378
H10	2.1592	3.4152	3.4266	1.0931	2.1796	3.9112	2.6074	4.5475	4.3128		2.5378	5.0041
H11	3.4152	2.1592	3.9112	2.1796	1.0931	3.4266	4.5475	2.6074	5.0041	2.5378		4.3128
H12	3.4152	2.1592	2.1796	3.9112	3.4266	1.0931	4.5475	2.6074	2.5378	5.0041	4.3128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.040	C1	C3	H9	119.632
C1	C4	C5	119.040	C1	C4	H10	119.632
C2	C5	C4	119.040	C2	C5	H11	119.632
C2	C6	C3	119.040	C2	C6	H12	119.632
C3	C1	C4	121.921	C3	C1	F7	119.040
C3	C6	H12	121.329	C4	C1	F7	119.040
C4	C5	H11	121.329	C5	C2	C6	121.921
C5	C2	F8	119.040	C5	C4	H10	121.329
C6	C2	F8	119.040	C6	C3	H9	121.329

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.354
2	C	0.354
3	C	-0.207
4	C	-0.207
5	C	-0.207
6	C	-0.207
7	F	-0.263
8	F	-0.263
9	H	0.161
10	H	0.161
11	H	0.161
12	H	0.161

<r²>	257.298
(<r²>)^1/2	16.041

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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