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	hartrees
Energy at 0K	-430.744277
Energy at 298.15K
HF Energy	-430.744277
Nuclear repulsion energy	343.054555

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	3235	3095	0.00	290.72	0.13	0.22
2	A_g	1685	1612	0.00	5.35	0.75	0.86
3	A_g	1298	1242	0.00	32.15	0.06	0.11
4	A_g	1171	1120	0.00	7.83	0.59	0.74
5	A_g	881	842	0.00	40.58	0.04	0.09
6	A_g	462	441	0.00	5.43	0.29	0.45
7	A_u	982	939	0.00	0.00	0.00	0.00
8	A_u	440	421	0.00	0.00	0.00	0.00
9	B_1g	832	796	0.00	0.55	0.75	0.86
10	B_1u	3220	3080	4.63	0.00	0.00	0.00
11	B_1u	1562	1494	270.18	0.00	0.00	0.00
12	B_1u	1248	1194	199.64	0.00	0.00	0.00
13	B_1u	1038	993	1.92	0.00	0.00	0.00
14	B_1u	760	727	64.96	0.00	0.00	0.00
15	B_2g	970	928	0.00	0.00	0.75	0.86
16	B_2g	723	692	0.00	1.06	0.75	0.86
17	B_2g	382	366	0.00	3.02	0.75	0.86
18	B_2u	3234	3094	0.30	0.00	0.00	0.00
19	B_2u	1464	1401	0.57	0.00	0.00	0.00
20	B_2u	1322	1265	0.03	0.00	0.00	0.00
21	B_2u	1116	1068	11.72	0.00	0.00	0.00
22	B_2u	356	340	4.21	0.00	0.00	0.00
23	B_3g	3222	3082	0.00	113.57	0.75	0.86
24	B_3g	1683	1610	0.00	8.92	0.75	0.86
25	B_3g	1314	1257	0.00	1.37	0.75	0.86
26	B_3g	654	625	0.00	4.92	0.75	0.86
27	B_3g	457	437	0.00	0.04	0.75	0.86
28	B_3u	876	838	76.58	0.00	0.00	0.00
29	B_3u	529	506	20.59	0.00	0.00	0.00
30	B_3u	161	154	1.55	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.361
C3	1.208	0.693
C4	-1.208	0.693
C5	-1.208	-0.693
C6	1.208	-0.693
F7	0.000	2.703
F8	0.000	-2.703
H9	2.132	1.253
H10	-2.132	1.253
H11	-2.132	-1.253
H12	2.132	-1.253

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7222	1.3807	1.3807	2.3832	2.3832	1.3417	4.0640	2.1344	2.1344	3.3733	3.3733
C2	2.7222		2.3832	2.3832	1.3807	1.3807	4.0640	1.3417	3.3733	3.3733	2.1344	2.1344
C3	1.3807	2.3832		2.4166	2.7858	1.3861	2.3451	3.6044	1.0801	3.3866	3.8657	2.1542
C4	1.3807	2.3832	2.4166		1.3861	2.7858	2.3451	3.6044	3.3866	1.0801	2.1542	3.8657
C5	2.3832	1.3807	2.7858	1.3861		2.4166	3.6044	2.3451	3.8657	2.1542	1.0801	3.3866
C6	2.3832	1.3807	1.3861	2.7858	2.4166		3.6044	2.3451	2.1542	3.8657	3.3866	1.0801
F7	1.3417	4.0640	2.3451	2.3451	3.6044	3.6044		5.4057	2.5779	2.5779	4.4939	4.4939
F8	4.0640	1.3417	3.6044	3.6044	2.3451	2.3451	5.4057		4.4939	4.4939	2.5779	2.5779
H9	2.1344	3.3733	1.0801	3.3866	3.8657	2.1542	2.5779	4.4939		4.2634	4.9456	2.5065
H10	2.1344	3.3733	3.3866	1.0801	2.1542	3.8657	2.5779	4.4939	4.2634		2.5065	4.9456
H11	3.3733	2.1344	3.8657	2.1542	1.0801	3.3866	4.4939	2.5779	4.9456	2.5065		4.2634
H12	3.3733	2.1344	2.1542	3.8657	3.3866	1.0801	4.4939	2.5779	2.5065	4.9456	4.2634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.940	C1	C3	H9	119.817
C1	C4	C5	118.940	C1	C4	H10	119.817
C2	C5	C4	118.940	C2	C5	H11	119.817
C2	C6	C3	118.940	C2	C6	H12	119.817
C3	C1	C4	122.121	C3	C1	F7	118.940
C3	C6	H12	121.244	C4	C1	F7	118.940
C4	C5	H11	121.244	C5	C2	C6	122.121
C5	C2	F8	118.940	C5	C4	H10	121.244
C6	C2	F8	118.940	C6	C3	H9	121.244

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.645
2	C	0.645
3	C	-0.653
4	C	-0.653
5	C	-0.653
6	C	-0.653
7	F	-0.515
8	F	-0.515
9	H	0.588
10	H	0.588
11	H	0.588
12	H	0.588

<r²>	252.765
(<r²>)^1/2	15.899

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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