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	hartrees
Energy at 0K	-430.887552
Energy at 298.15K
HF Energy	-430.887552
Nuclear repulsion energy	341.162269

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	3212	3095	0.00	302.32	0.15	0.26
2	A_g	1643	1583	0.00	6.07	0.72	0.84
3	A_g	1263	1217	0.00	24.04	0.07	0.12
4	A_g	1165	1123	0.00	7.49	0.57	0.72
5	A_g	861	830	0.00	36.83	0.06	0.12
6	A_g	451	435	0.00	5.69	0.43	0.60
7	A_u	922	889	0.00	0.00	0.00	0.00
8	A_u	418	403	0.00	0.00	0.00	0.00
9	B_1g	800	771	0.00	0.10	0.75	0.86
10	B_1u	3197	3081	5.12	0.00	0.00	0.00
11	B_1u	1538	1482	237.12	0.00	0.00	0.00
12	B_1u	1221	1176	212.62	0.00	0.00	0.00
13	B_1u	1027	989	2.39	0.00	0.00	0.00
14	B_1u	743	716	67.48	0.00	0.00	0.00
15	B_2g	868	837	0.00	0.26	0.75	0.86
16	B_2g	558	538	0.00	1.83	0.75	0.86
17	B_2g	340	327	0.00	1.79	0.75	0.86
18	B_2u	3211	3094	0.77	0.00	0.00	0.00
19	B_2u	1443	1391	0.79	0.00	0.00	0.00
20	B_2u	1345	1296	0.01	0.00	0.00	0.00
21	B_2u	1109	1069	12.32	0.00	0.00	0.00
22	B_2u	345	333	4.71	0.00	0.00	0.00
23	B_3g	3199	3083	0.00	124.12	0.75	0.86
24	B_3g	1647	1587	0.00	8.77	0.75	0.86
25	B_3g	1309	1262	0.00	1.37	0.75	0.86
26	B_3g	642	618	0.00	7.78	0.75	0.86
27	B_3g	442	426	0.00	0.09	0.75	0.86
28	B_3u	832	802	79.46	0.00	0.00	0.00
29	B_3u	508	489	16.54	0.00	0.00	0.00
30	B_3u	156	151	1.72	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.215	0.696
C4	-1.215	0.696
C5	-1.215	-0.696
C6	1.215	-0.696
F7	0.000	2.720
F8	0.000	-2.720
H9	2.141	1.258
H10	-2.141	1.258
H11	-2.141	-1.258
H12	2.141	-1.258

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7295	1.3866	1.3866	2.3924	2.3924	1.3552	4.0847	2.1432	2.1432	3.3853	3.3853
C2	2.7295		2.3924	2.3924	1.3866	1.3866	4.0847	1.3552	3.3853	3.3853	2.1432	2.1432
C3	1.3866	2.3924		2.4296	2.8004	1.3926	2.3603	3.6258	1.0827	3.4020	3.8829	2.1624
C4	1.3866	2.3924	2.4296		1.3926	2.8004	2.3603	3.6258	3.4020	1.0827	2.1624	3.8829
C5	2.3924	1.3866	2.8004	1.3926		2.4296	3.6258	2.3603	3.8829	2.1624	1.0827	3.4020
C6	2.3924	1.3866	1.3926	2.8004	2.4296		3.6258	2.3603	2.1624	3.8829	3.4020	1.0827
F7	1.3552	4.0847	2.3603	2.3603	3.6258	3.6258		5.4399	2.5922	2.5922	4.5172	4.5172
F8	4.0847	1.3552	3.6258	3.6258	2.3603	2.3603	5.4399		4.5172	4.5172	2.5922	2.5922
H9	2.1432	3.3853	1.0827	3.4020	3.8829	2.1624	2.5922	4.5172		4.2810	4.9655	2.5158
H10	2.1432	3.3853	3.4020	1.0827	2.1624	3.8829	2.5922	4.5172	4.2810		2.5158	4.9655
H11	3.3853	2.1432	3.8829	2.1624	1.0827	3.4020	4.5172	2.5922	4.9655	2.5158		4.2810
H12	3.3853	2.1432	2.1624	3.8829	3.4020	1.0827	4.5172	2.5922	2.5158	4.9655	4.2810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.822	C1	C3	H9	119.935
C1	C4	C5	118.822	C1	C4	H10	119.935
C2	C5	C4	118.822	C2	C5	H11	119.935
C2	C6	C3	118.822	C2	C6	H12	119.935
C3	C1	C4	122.356	C3	C1	F7	118.822
C3	C6	H12	121.243	C4	C1	F7	118.822
C4	C5	H11	121.243	C5	C2	C6	122.356
C5	C2	F8	118.822	C5	C4	H10	121.243
C6	C2	F8	118.822	C6	C3	H9	121.243

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

using model chemistry: TPSSh/TZVP

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	0.261
2	C	0.261
3	C	-0.159
4	C	-0.159
5	C	-0.159
6	C	-0.159
7	F	-0.187
8	F	-0.187
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122

<r²>	255.428
(<r²>)^1/2	15.982

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

using model chemistry: TPSSh/TZVP

States and conformations

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