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	hartrees
Energy at 0K	-430.626360
Energy at 298.15K
HF Energy	-430.626360
Nuclear repulsion energy	340.445532

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	3119	0.00	310.74	0.17	0.29
2	A_g	1608	1585	0.00	5.65	0.68	0.81
3	A_g	1241	1223	0.00	22.20	0.11	0.19
4	A_g	1141	1125	0.00	7.59	0.61	0.76
5	A_g	849	837	0.00	35.05	0.07	0.14
6	A_g	449	442	0.00	5.31	0.40	0.57
7	A_u	932	919	0.00	0.00	0.00	0.00
8	A_u	425	419	0.00	0.00	0.00	0.00
9	B_1g	785	774	0.00	0.53	0.75	0.86
10	B_1u	3148	3104	8.89	0.00	0.00	0.00
11	B_1u	1505	1483	224.43	0.00	0.00	0.00
12	B_1u	1198	1181	195.26	0.00	0.00	0.00
13	B_1u	1008	994	0.59	0.00	0.00	0.00
14	B_1u	732	722	64.90	0.00	0.00	0.00
15	B_2g	915	902	0.00	0.51	0.75	0.86
16	B_2g	695	686	0.00	0.42	0.75	0.86
17	B_2g	367	362	0.00	3.51	0.75	0.86
18	B_2u	3162	3118	3.72	0.00	0.00	0.00
19	B_2u	1414	1394	0.59	0.00	0.00	0.00
20	B_2u	1334	1316	0.01	0.00	0.00	0.00
21	B_2u	1089	1074	12.29	0.00	0.00	0.00
22	B_2u	343	338	3.46	0.00	0.00	0.00
23	B_3g	3150	3106	0.00	132.24	0.75	0.86
24	B_3g	1610	1587	0.00	7.20	0.75	0.86
25	B_3g	1277	1260	0.00	1.89	0.75	0.86
26	B_3g	636	627	0.00	6.79	0.75	0.86
27	B_3g	442	436	0.00	0.11	0.75	0.86
28	B_3u	827	815	70.44	0.00	0.00	0.00
29	B_3u	503	496	17.28	0.00	0.00	0.00
30	B_3u	155	152	1.26	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	2.726
F8	0.000	-2.726
H9	2.144	1.260
H10	-2.144	1.260
H11	-2.144	-1.260
H12	2.144	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7415	1.3904	1.3904	2.3996	2.3996	1.3557	4.0972	2.1469	2.1469	3.3935	3.3935
C2	2.7415		2.3996	2.3996	1.3904	1.3904	4.0972	1.3557	3.3935	3.3935	2.1469	2.1469
C3	1.3904	2.3996		2.4332	2.8048	1.3952	2.3657	3.6338	1.0844	3.4073	3.8890	2.1658
C4	1.3904	2.3996	2.4332		1.3952	2.8048	2.3657	3.6338	3.4073	1.0844	2.1658	3.8890
C5	2.3996	1.3904	2.8048	1.3952		2.4332	3.6338	2.3657	3.8890	2.1658	1.0844	3.4073
C6	2.3996	1.3904	1.3952	2.8048	2.4332		3.6338	2.3657	2.1658	3.8890	3.4073	1.0844
F7	1.3557	4.0972	2.3657	2.3657	3.6338	3.6338		5.4530	2.5978	2.5978	4.5261	4.5261
F8	4.0972	1.3557	3.6338	3.6338	2.3657	2.3657	5.4530		4.5261	4.5261	2.5978	2.5978
H9	2.1469	3.3935	1.0844	3.4073	3.8890	2.1658	2.5978	4.5261		4.2880	4.9733	2.5193
H10	2.1469	3.3935	3.4073	1.0844	2.1658	3.8890	2.5978	4.5261	4.2880		2.5193	4.9733
H11	3.3935	2.1469	3.8890	2.1658	1.0844	3.4073	4.5261	2.5978	4.9733	2.5193		4.2880
H12	3.3935	2.1469	2.1658	3.8890	3.4073	1.0844	4.5261	2.5978	2.5193	4.9733	4.2880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.955	C1	C3	H9	119.827
C1	C4	C5	118.955	C1	C4	H10	119.827
C2	C5	C4	118.955	C2	C5	H11	119.827
C2	C6	C3	118.955	C2	C6	H12	119.827
C3	C1	C4	122.089	C3	C1	F7	118.955
C3	C6	H12	121.218	C4	C1	F7	118.955
C4	C5	H11	121.218	C5	C2	C6	122.089
C5	C2	F8	118.955	C5	C4	H10	121.218
C6	C2	F8	118.955	C6	C3	H9	121.218

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

using model chemistry: B97D3/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	0.269
2	C	0.269
3	C	-0.166
4	C	-0.166
5	C	-0.166
6	C	-0.166
7	F	-0.165
8	F	-0.165
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

<r²>	256.150
(<r²>)^1/2	16.005

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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