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	hartrees
Energy at 0K	-430.713868
Energy at 298.15K
HF Energy	-430.713868
Nuclear repulsion energy	340.725266

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	3233	3105	0.00	272.25	0.16	0.27
2	A_g	1674	1607	0.00	7.49	0.70	0.82
3	A_g	1302	1251	0.00	14.57	0.17	0.29
4	A_g	1170	1124	0.00	8.93	0.70	0.82
5	A_g	875	841	0.00	32.05	0.10	0.18
6	A_g	455	437	0.00	4.57	0.45	0.62
7	A_u	946	909	0.00	0.00	0.00	0.00
8	A_u	435	418	0.00	0.00	0.00	0.00
9	B_1g	813	781	0.00	5.57	0.75	0.86
10	B_1u	3219	3091	7.84	0.00	0.00	0.00
11	B_1u	1563	1501	231.62	0.00	0.00	0.00
12	B_1u	1257	1207	166.36	0.00	0.00	0.00
13	B_1u	1031	991	1.49	0.00	0.00	0.00
14	B_1u	750	720	50.84	0.00	0.00	0.00
15	B_2g	928	892	0.00	3.11	0.75	0.86
16	B_2g	689	662	0.00	0.14	0.75	0.86
17	B_2g	380	365	0.00	4.11	0.75	0.86
18	B_2u	3232	3104	3.27	0.00	0.00	0.00
19	B_2u	1457	1399	0.47	0.00	0.00	0.00
20	B_2u	1351	1297	0.44	0.00	0.00	0.00
21	B_2u	1115	1070	12.46	0.00	0.00	0.00
22	B_2u	347	333	4.01	0.00	0.00	0.00
23	B_3g	3221	3093	0.00	127.81	0.75	0.86
24	B_3g	1663	1597	0.00	7.41	0.75	0.86
25	B_3g	1310	1258	0.00	2.28	0.75	0.86
26	B_3g	648	623	0.00	7.51	0.75	0.86
27	B_3g	446	429	0.00	0.14	0.75	0.86
28	B_3u	843	810	73.67	0.00	0.00	0.00
29	B_3u	519	498	8.40	0.00	0.00	0.00
30	B_3u	162	156	1.47	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.217	0.698
C4	-1.217	0.698
C5	-1.217	-0.698
C6	1.217	-0.698
F7	0.000	2.722
F8	0.000	-2.722
H9	2.143	1.263
H10	-2.143	1.263
H11	-2.143	-1.263
H12	2.143	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7430	1.3908	1.3908	2.4004	2.4004	1.3504	4.0934	2.1456	2.1456	3.3956	3.3956
C2	2.7430		2.4004	2.4004	1.3908	1.3908	4.0934	1.3504	3.3956	3.3956	2.1456	2.1456
C3	1.3908	2.4004		2.4334	2.8051	1.3953	2.3618	3.6296	1.0848	3.4067	3.8896	2.1680
C4	1.3908	2.4004	2.4334		1.3953	2.8051	2.3618	3.6296	3.4067	1.0848	2.1680	3.8896
C5	2.4004	1.3908	2.8051	1.3953		2.4334	3.6296	2.3618	3.8896	2.1680	1.0848	3.4067
C6	2.4004	1.3908	1.3953	2.8051	2.4334		3.6296	2.3618	2.1680	3.8896	3.4067	1.0848
F7	1.3504	4.0934	2.3618	2.3618	3.6296	3.6296		5.4439	2.5926	2.5926	4.5241	4.5241
F8	4.0934	1.3504	3.6296	3.6296	2.3618	2.3618	5.4439		4.5241	4.5241	2.5926	2.5926
H9	2.1456	3.3956	1.0848	3.4067	3.8896	2.1680	2.5926	4.5241		4.2856	4.9742	2.5251
H10	2.1456	3.3956	3.4067	1.0848	2.1680	3.8896	2.5926	4.5241	4.2856		2.5251	4.9742
H11	3.3956	2.1456	3.8896	2.1680	1.0848	3.4067	4.5241	2.5926	4.9742	2.5251		4.2856
H12	3.3956	2.1456	2.1680	3.8896	3.4067	1.0848	4.5241	2.5926	2.5251	4.9742	4.2856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.978	C1	C3	H9	119.641
C1	C4	C5	118.978	C1	C4	H10	119.641
C2	C5	C4	118.978	C2	C5	H11	119.641
C2	C6	C3	118.978	C2	C6	H12	119.641
C3	C1	C4	122.043	C3	C1	F7	118.978
C3	C6	H12	121.381	C4	C1	F7	118.978
C4	C5	H11	121.381	C5	C2	C6	122.043
C5	C2	F8	118.978	C5	C4	H10	121.381
C6	C2	F8	118.978	C6	C3	H9	121.381

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

using model chemistry: B3LYP/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	0.379
2	C	0.379
3	C	-0.196
4	C	-0.196
5	C	-0.196
6	C	-0.196
7	F	-0.298
8	F	-0.298
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156

<r²>	255.264
(<r²>)^1/2	15.977

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

using model chemistry: B3LYP/6-31G*

States and conformations

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