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	hartrees
Energy at 0K	-430.906272
Energy at 298.15K
HF Energy	-430.906272
Nuclear repulsion energy	341.488894

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	3207	3207	0.00	304.00	0.14	0.25
2	A_g	1643	1643	0.00	5.08	0.72	0.84
3	A_g	1266	1266	0.00	25.85	0.07	0.12
4	A_g	1159	1159	0.00	7.69	0.59	0.74
5	A_g	862	862	0.00	37.17	0.06	0.11
6	A_g	450	450	0.00	5.34	0.38	0.55
7	A_u	961	961	0.00	0.00	0.00	0.00
8	A_u	431	431	0.00	0.00	0.00	0.00
9	B_1g	812	812	0.00	0.00	0.75	0.86
10	B_1u	3193	3193	6.13	0.00	0.00	0.00
11	B_1u	1538	1538	231.96	0.00	0.00	0.00
12	B_1u	1223	1223	207.75	0.00	0.00	0.00
13	B_1u	1026	1026	1.52	0.00	0.00	0.00
14	B_1u	744	744	64.30	0.00	0.00	0.00
15	B_2g	938	938	0.00	0.15	0.75	0.86
16	B_2g	707	707	0.00	0.50	0.75	0.86
17	B_2g	374	374	0.00	2.95	0.75	0.86
18	B_2u	3207	3207	1.49	0.00	0.00	0.00
19	B_2u	1442	1442	0.51	0.00	0.00	0.00
20	B_2u	1347	1347	0.03	0.00	0.00	0.00
21	B_2u	1103	1103	11.51	0.00	0.00	0.00
22	B_2u	343	343	4.15	0.00	0.00	0.00
23	B_3g	3195	3195	0.00	123.44	0.75	0.86
24	B_3g	1650	1650	0.00	8.02	0.75	0.86
25	B_3g	1306	1306	0.00	1.52	0.75	0.86
26	B_3g	640	640	0.00	6.64	0.75	0.86
27	B_3g	437	437	0.00	0.07	0.75	0.86
28	B_3u	852	852	72.19	0.00	0.00	0.00
29	B_3u	515	515	18.18	0.00	0.00	0.00
30	B_3u	158	158	1.45	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.214	0.696
C4	-1.214	0.696
C5	-1.214	-0.696
C6	1.214	-0.696
F7	0.000	2.717
F8	0.000	-2.717
H9	2.139	1.257
H10	-2.139	1.257
H11	-2.139	-1.257
H12	2.139	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7282	1.3856	1.3856	2.3910	2.3910	1.3526	4.0809	2.1414	2.1414	3.3832	3.3832
C2	2.7282		2.3910	2.3910	1.3856	1.3856	4.0809	1.3526	3.3832	3.3832	2.1414	2.1414
C3	1.3856	2.3910		2.4277	2.7984	1.3918	2.3574	3.6221	1.0820	3.3993	3.8801	2.1612
C4	1.3856	2.3910	2.4277		1.3918	2.7984	2.3574	3.6221	3.3993	1.0820	2.1612	3.8801
C5	2.3910	1.3856	2.7984	1.3918		2.4277	3.6221	2.3574	3.8801	2.1612	1.0820	3.3993
C6	2.3910	1.3856	1.3918	2.7984	2.4277		3.6221	2.3574	2.1612	3.8801	3.3993	1.0820
F7	1.3526	4.0809	2.3574	2.3574	3.6221	3.6221		5.4335	2.5892	2.5892	4.5131	4.5131
F8	4.0809	1.3526	3.6221	3.6221	2.3574	2.3574	5.4335		4.5131	4.5131	2.5892	2.5892
H9	2.1414	3.3832	1.0820	3.3993	3.8801	2.1612	2.5892	4.5131		4.2775	4.9620	2.5147
H10	2.1414	3.3832	3.3993	1.0820	2.1612	3.8801	2.5892	4.5131	4.2775		2.5147	4.9620
H11	3.3832	2.1414	3.8801	2.1612	1.0820	3.3993	4.5131	2.5892	4.9620	2.5147		4.2775
H12	3.3832	2.1414	2.1612	3.8801	3.3993	1.0820	4.5131	2.5892	2.5147	4.9620	4.2775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.832	C1	C3	H9	119.909
C1	C4	C5	118.832	C1	C4	H10	119.909
C2	C5	C4	118.832	C2	C5	H11	119.909
C2	C6	C3	118.832	C2	C6	H12	119.909
C3	C1	C4	122.336	C3	C1	F7	118.832
C3	C6	H12	121.259	C4	C1	F7	118.832
C4	C5	H11	121.259	C5	C2	C6	122.336
C5	C2	F8	118.832	C5	C4	H10	121.259
C6	C2	F8	118.832	C6	C3	H9	121.259

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

using model chemistry: TPSSh/Def2TZVPP

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	0.225
2	C	0.225
3	C	-0.104
4	C	-0.104
5	C	-0.104
6	C	-0.104
7	F	-0.192
8	F	-0.192
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	254.770
(<r²>)^1/2	15.962

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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