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	hartrees
Energy at 0K	-430.893605
Energy at 298.15K
HF Energy	-430.893605
Nuclear repulsion energy	341.467801

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	3206	3094	0.00	308.31	0.13	0.23
2	A_g	1640	1583	0.00	5.35	0.75	0.86
3	A_g	1262	1218	0.00	30.67	0.06	0.12
4	A_g	1158	1118	0.00	8.40	0.56	0.71
5	A_g	860	830	0.00	41.09	0.05	0.09
6	A_g	449	434	0.00	5.65	0.30	0.46
7	A_u	962	928	0.00	0.00	0.00	0.00
8	A_u	432	417	0.00	0.00	0.00	0.00
9	B_1g	814	785	0.00	0.34	0.75	0.86
10	B_1u	3191	3080	5.71	0.00	0.00	0.00
11	B_1u	1535	1482	233.64	0.00	0.00	0.00
12	B_1u	1218	1176	216.88	0.00	0.00	0.00
13	B_1u	1025	990	1.67	0.00	0.00	0.00
14	B_1u	743	717	67.16	0.00	0.00	0.00
15	B_2g	946	914	0.00	0.00	0.75	0.86
16	B_2g	705	680	0.00	0.92	0.75	0.86
17	B_2g	372	359	0.00	3.05	0.75	0.86
18	B_2u	3205	3093	0.95	0.00	0.00	0.00
19	B_2u	1441	1390	0.45	0.00	0.00	0.00
20	B_2u	1346	1299	0.00	0.00	0.00	0.00
21	B_2u	1102	1064	10.44	0.00	0.00	0.00
22	B_2u	343	331	4.23	0.00	0.00	0.00
23	B_3g	3193	3082	0.00	123.27	0.75	0.86
24	B_3g	1649	1592	0.00	8.40	0.75	0.86
25	B_3g	1305	1259	0.00	1.39	0.75	0.86
26	B_3g	639	616	0.00	5.20	0.75	0.86
27	B_3g	437	422	0.00	0.05	0.75	0.86
28	B_3u	854	825	72.77	0.00	0.00	0.00
29	B_3u	515	497	18.61	0.00	0.00	0.00
30	B_3u	157	152	1.60	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
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		2.7267	1.3853	1.3853	2.3904	2.3904	1.3539	4.0805	2.1413	2.1413	3.3825	3.3825
C2	2.7267		2.3904	2.3904	1.3853	1.3853	4.0805	1.3539	3.3825	3.3825	2.1413	2.1413
C3	1.3853	2.3904		2.4278	2.7984	1.3917	2.3578	3.6225	1.0818	3.3992	3.8800	2.1610
C4	1.3853	2.3904	2.4278		1.3917	2.7984	2.3578	3.6225	3.3992	1.0818	2.1610	3.8800
C5	2.3904	1.3853	2.7984	1.3917		2.4278	3.6225	2.3578	3.8800	2.1610	1.0818	3.3992
C6	2.3904	1.3853	1.3917	2.7984	2.4278		3.6225	2.3578	2.1610	3.8800	3.3992	1.0818
F7	1.3539	4.0805	2.3578	2.3578	3.6225	3.6225		5.4344	2.5895	2.5895	4.5133	4.5133
F8	4.0805	1.3539	3.6225	3.6225	2.3578	2.3578	5.4344		4.5133	4.5133	2.5895	2.5895
H9	2.1413	3.3825	1.0818	3.3992	3.8800	2.1610	2.5895	4.5133		4.2774	4.9617	2.5144
H10	2.1413	3.3825	3.3992	1.0818	2.1610	3.8800	2.5895	4.5133	4.2774		2.5144	4.9617
H11	3.3825	2.1413	3.8800	2.1610	1.0818	3.3992	4.5133	2.5895	4.9617	2.5144		4.2774
H12	3.3825	2.1413	2.1610	3.8800	3.3992	1.0818	4.5133	2.5895	2.5144	4.9617	4.2774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.805	C1	C3	H9	119.939
C1	C4	C5	118.805	C1	C4	H10	119.939
C2	C5	C4	118.805	C2	C5	H11	119.939
C2	C6	C3	118.805	C2	C6	H12	119.939
C3	C1	C4	122.390	C3	C1	F7	118.805
C3	C6	H12	121.256	C4	C1	F7	118.805
C4	C5	H11	121.256	C5	C2	C6	122.390
C5	C2	F8	118.805	C5	C4	H10	121.256
C6	C2	F8	118.805	C6	C3	H9	121.256

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

using model chemistry: TPSSh/aug-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	0.582
2	C	0.582
3	C	-0.364
4	C	-0.364
5	C	-0.364
6	C	-0.364
7	F	-0.473
8	F	-0.473
9	H	0.309
10	H	0.309
11	H	0.309
12	H	0.309

<r²>	254.956
(<r²>)^1/2	15.967

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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