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	hartrees
Energy at 0K	-426.165376
Energy at 298.15K	-426.170244
Nuclear repulsion energy	340.924563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3117	0.00
2	A_g	1668	1638	0.00
3	A_g	1358	1333	0.00
4	A_g	1161	1140	0.00
5	A_g	878	862	0.00
6	A_g	464	456	0.00
7	A_u	983	965	0.00
8	A_u	451	442	0.00
9	B_1g	821	806	0.00
10	B_1u	3158	3101	1.46
11	B_1u	1568	1540	234.64
12	B_1u	1281	1258	48.96
13	B_1u	1022	1004	1.08
14	B_1u	767	753	29.01
15	B_2g	987	969	0.00
16	B_2g	758	744	0.00
17	B_2g	398	391	0.00
18	B_2u	3171	3114	1.68
19	B_2u	1439	1413	0.14
20	B_2u	1381	1357	0.08
21	B_2u	1104	1084	17.32
22	B_2u	330	324	2.93
23	B_3g	3159	3102	0.00
24	B_3g	1614	1585	0.00
25	B_3g	1292	1269	0.00
26	B_3g	656	644	0.00
27	B_3g	430	422	0.00
28	B_3u	872	857	119.28
29	B_3u	532	522	26.90
30	B_3u	161	159	0.84

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.203	0.693
C4	-1.203	0.693
C5	-1.203	-0.693
C6	1.203	-0.693
F7	0.000	2.735
F8	0.000	-2.735
H9	2.138	1.256
H10	-2.138	1.256
H11	-2.138	-1.256
H12	2.138	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7639	1.3865	1.3865	2.3984	2.3984	1.3533	4.1172	2.1421	2.1421	3.3960	3.3960
C2	2.7639		2.3984	2.3984	1.3865	1.3865	4.1172	1.3533	3.3960	3.3960	2.1421	2.1421
C3	1.3865	2.3984		2.4063	2.7768	1.3859	2.3704	3.6332	1.0918	3.3887	3.8685	2.1620
C4	1.3865	2.3984	2.4063		1.3859	2.7768	2.3704	3.6332	3.3887	1.0918	2.1620	3.8685
C5	2.3984	1.3865	2.7768	1.3859		2.4063	3.6332	2.3704	3.8685	2.1620	1.0918	3.3887
C6	2.3984	1.3865	1.3859	2.7768	2.4063		3.6332	2.3704	2.1620	3.8685	3.3887	1.0918
F7	1.3533	4.1172	2.3704	2.3704	3.6332	3.6332		5.4705	2.6000	2.6000	4.5283	4.5283
F8	4.1172	1.3533	3.6332	3.6332	2.3704	2.3704	5.4705		4.5283	4.5283	2.6000	2.6000
H9	2.1421	3.3960	1.0918	3.3887	3.8685	2.1620	2.6000	4.5283		4.2768	4.9602	2.5126
H10	2.1421	3.3960	3.3887	1.0918	2.1620	3.8685	2.6000	4.5283	4.2768		2.5126	4.9602
H11	3.3960	2.1421	3.8685	2.1620	1.0918	3.3887	4.5283	2.6000	4.9602	2.5126		4.2768
H12	3.3960	2.1421	2.1620	3.8685	3.3887	1.0918	4.5283	2.6000	2.5126	4.9602	4.2768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.799	C1	C3	H9	119.137
C1	C4	C5	119.799	C1	C4	H10	119.137
C2	C5	C4	119.799	C2	C5	H11	119.137
C2	C6	C3	119.799	C2	C6	H12	119.137
C3	C1	C4	120.402	C3	C1	F7	119.799
C3	C6	H12	121.064	C4	C1	F7	119.799
C4	C5	H11	121.064	C5	C2	C6	120.402
C5	C2	F8	119.799	C5	C4	H10	121.064
C6	C2	F8	119.799	C6	C3	H9	121.064

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

using model chemistry: LSDA/3-21G*

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	0.243
2	C	0.243
3	C	-0.237
4	C	-0.237
5	C	-0.237
6	C	-0.237
7	F	-0.240
8	F	-0.240
9	H	0.235
10	H	0.235
11	H	0.235
12	H	0.235

<r²>	255.809
(<r²>)^1/2	15.994

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

using model chemistry: LSDA/3-21G*

States and conformations

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