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	hartrees
Energy at 0K	-428.550911
Energy at 298.15K
HF Energy	-428.550911
Nuclear repulsion energy	345.471032

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	3361	3054	0.00	256.43	0.14	0.25
2	A_g	1799	1635	0.00	3.76	0.73	0.85
3	A_g	1385	1258	0.00	39.10	0.06	0.11
4	A_g	1249	1135	0.00	6.93	0.71	0.83
5	A_g	926	841	0.00	42.59	0.04	0.08
6	A_g	488	443	0.00	5.10	0.33	0.50
7	A_u	1090	990	0.00	0.00	0.00	0.00
8	A_u	473	429	0.00	0.00	0.00	0.00
9	B_1g	918	834	0.00	1.67	0.75	0.86
10	B_1u	3342	3037	6.71	0.00	0.00	0.00
11	B_1u	1675	1522	282.16	0.00	0.00	0.00
12	B_1u	1323	1202	231.07	0.00	0.00	0.00
13	B_1u	1058	961	19.28	0.00	0.00	0.00
14	B_1u	780	708	48.47	0.00	0.00	0.00
15	B_2g	1058	961	0.00	0.26	0.75	0.86
16	B_2g	744	676	0.00	1.46	0.75	0.86
17	B_2g	416	378	0.00	3.26	0.75	0.86
18	B_2u	3361	3053	2.13	0.00	0.00	0.00
19	B_2u	1556	1414	0.25	0.00	0.00	0.00
20	B_2u	1252	1137	0.12	0.00	0.61	0.76
21	B_2u	1147	1043	13.66	0.00	0.02	0.05
22	B_2u	380	345	5.44	0.00	0.00	0.00
23	B_3g	3346	3040	0.00	105.17	0.75	0.86
24	B_3g	1787	1624	0.00	17.00	0.75	0.86
25	B_3g	1415	1286	0.00	0.58	0.75	0.86
26	B_3g	692	629	0.00	5.03	0.75	0.86
27	B_3g	488	443	0.00	0.00	0.75	0.86
28	B_3u	960	873	89.59	0.00	0.00	0.00
29	B_3u	575	523	21.66	0.00	0.00	0.00
30	B_3u	178	161	1.91	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.358
C2	0.000	-1.358
C3	1.201	0.691
C4	-1.201	0.691
C5	-1.201	-0.691
C6	1.201	-0.691
F7	0.000	2.680
F8	0.000	-2.680
H9	2.119	1.246
H10	-2.119	1.246
H11	-2.119	-1.246
H12	2.119	-1.246

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7157	1.3741	1.3741	2.3752	2.3752	1.3218	4.0375	2.1220	2.1220	3.3568	3.3568
C2	2.7157		2.3752	2.3752	1.3741	1.3741	4.0375	1.3218	3.3568	3.3568	2.1220	2.1220
C3	1.3741	2.3752		2.4030	2.7721	1.3822	2.3234	3.5785	1.0721	3.3665	3.8440	2.1430
C4	1.3741	2.3752	2.4030		1.3822	2.7721	2.3234	3.5785	3.3665	1.0721	2.1430	3.8440
C5	2.3752	1.3741	2.7721	1.3822		2.4030	3.5785	2.3234	3.8440	2.1430	1.0721	3.3665
C6	2.3752	1.3741	1.3822	2.7721	2.4030		3.5785	2.3234	2.1430	3.8440	3.3665	1.0721
F7	1.3218	4.0375	2.3234	2.3234	3.5785	3.5785		5.3593	2.5586	2.5586	4.4607	4.4607
F8	4.0375	1.3218	3.5785	3.5785	2.3234	2.3234	5.3593		4.4607	4.4607	2.5586	2.5586
H9	2.1220	3.3568	1.0721	3.3665	3.8440	2.1430	2.5586	4.4607		4.2380	4.9160	2.4912
H10	2.1220	3.3568	3.3665	1.0721	2.1430	3.8440	2.5586	4.4607	4.2380		2.4912	4.9160
H11	3.3568	2.1220	3.8440	2.1430	1.0721	3.3665	4.4607	2.5586	4.9160	2.4912		4.2380
H12	3.3568	2.1220	2.1430	3.8440	3.3665	1.0721	4.4607	2.5586	2.4912	4.9160	4.2380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.028	C1	C3	H9	119.823
C1	C4	C5	119.028	C1	C4	H10	119.823
C2	C5	C4	119.028	C2	C5	H11	119.823
C2	C6	C3	119.028	C2	C6	H12	119.823
C3	C1	C4	121.944	C3	C1	F7	119.028
C3	C6	H12	121.149	C4	C1	F7	119.028
C4	C5	H11	121.149	C5	C2	C6	121.944
C5	C2	F8	119.028	C5	C4	H10	121.149
C6	C2	F8	119.028	C6	C3	H9	121.149

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.186
2	C	0.186
3	C	0.112
4	C	0.112
5	C	0.112
6	C	0.112
7	F	-0.688
8	F	-0.688
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

<r²>	250.083
(<r²>)^1/2	15.814

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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