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	hartrees
Energy at 0K	-430.605724
Energy at 298.15K
HF Energy	-430.106567
Nuclear repulsion energy	342.356394

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	3240	3095	0.00	284.03	0.17	0.29
2	A_g	1662	1588	0.00	4.74	0.68	0.81
3	A_g	1285	1228	0.00	21.67	0.11	0.20
4	A_g	1169	1117	0.00	7.02	0.65	0.79
5	A_g	872	833	0.00	34.27	0.07	0.14
6	A_g	458	437	0.00	4.98	0.42	0.59
7	A_u	975	932	0.00	0.00	0.00	0.00
8	A_u	441	421	0.00	0.00	0.00	0.00
9	B_1g	825	788	0.00	0.23	0.75	0.86
10	B_1u	3223	3080	4.05	0.00	0.73	0.84
11	B_1u	1553	1483	242.00	0.00	0.00	0.00
12	B_1u	1243	1187	180.19	0.00	0.00	0.00
13	B_1u	1035	989	0.98	0.00	0.00	0.00
14	B_1u	754	720	59.47	0.00	0.00	0.00
15	B_2g	956	913	0.00	0.30	0.75	0.86
16	B_2g	720	688	0.00	0.47	0.75	0.86
17	B_2g	383	366	0.00	3.42	0.75	0.86
18	B_2u	3239	3095	0.33	0.00	0.16	0.27
19	B_2u	1451	1386	0.35	0.00	0.00	0.00
20	B_2u	1360	1299	0.26	0.00	0.53	0.69
21	B_2u	1113	1063	12.56	0.00	0.00	0.00
22	B_2u	349	334	4.10	0.00	0.00	0.00
23	B_3g	3226	3082	0.00	117.87	0.75	0.86
24	B_3g	1661	1587	0.00	7.94	0.75	0.86
25	B_3g	1310	1252	0.00	1.59	0.75	0.86
26	B_3g	650	621	0.00	6.61	0.75	0.86
27	B_3g	449	429	0.00	0.08	0.75	0.86
28	B_3u	867	828	78.38	0.00	0.00	0.00
29	B_3u	524	501	17.51	0.00	0.00	0.00
30	B_3u	162	155	1.54	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
F7	0.000	2.710
F8	0.000	-2.710
H9	2.131	1.255
H10	-2.131	1.255
H11	-2.131	-1.255
H12	2.131	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7269	1.3829	1.3829	2.3876	2.3876	1.3468	4.0738	2.1335	2.1335	3.3760	3.3760
C2	2.7269		2.3876	2.3876	1.3829	1.3829	4.0738	1.3468	3.3760	3.3760	2.1335	2.1335
C3	1.3829	2.3876		2.4208	2.7911	1.3893	2.3511	3.6137	1.0776	3.3878	3.8685	2.1562
C4	1.3829	2.3876	2.4208		1.3893	2.7911	2.3511	3.6137	3.3878	1.0776	2.1562	3.8685
C5	2.3876	1.3829	2.7911	1.3893		2.4208	3.6137	2.3511	3.8685	2.1562	1.0776	3.3878
C6	2.3876	1.3829	1.3893	2.7911	2.4208		3.6137	2.3511	2.1562	3.8685	3.3878	1.0776
F7	1.3468	4.0738	2.3511	2.3511	3.6137	3.6137		5.4206	2.5802	2.5802	4.5017	4.5017
F8	4.0738	1.3468	3.6137	3.6137	2.3511	2.3511	5.4206		4.5017	4.5017	2.5802	2.5802
H9	2.1335	3.3760	1.0776	3.3878	3.8685	2.1562	2.5802	4.5017		4.2615	4.9460	2.5104
H10	2.1335	3.3760	3.3878	1.0776	2.1562	3.8685	2.5802	4.5017	4.2615		2.5104	4.9460
H11	3.3760	2.1335	3.8685	2.1562	1.0776	3.3878	4.5017	2.5802	4.9460	2.5104		4.2615
H12	3.3760	2.1335	2.1562	3.8685	3.3878	1.0776	4.5017	2.5802	2.5104	4.9460	4.2615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.924	C1	C3	H9	119.731
C1	C4	C5	118.924	C1	C4	H10	119.731
C2	C5	C4	118.924	C2	C5	H11	119.731
C2	C6	C3	118.924	C2	C6	H12	119.731
C3	C1	C4	122.152	C3	C1	F7	118.924
C3	C6	H12	121.345	C4	C1	F7	118.924
C4	C5	H11	121.345	C5	C2	C6	122.152
C5	C2	F8	118.924	C5	C4	H10	121.345
C6	C2	F8	118.924	C6	C3	H9	121.345

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

using model chemistry: B2PLYP=FULLultrafine/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	0.282
2	C	0.282
3	C	-0.200
4	C	-0.200
5	C	-0.200
6	C	-0.200
7	F	-0.181
8	F	-0.181
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150

<r²>	253.884
(<r²>)^1/2	15.934

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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