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	hartrees
Energy at 0K	-430.377462
Energy at 298.15K
HF Energy	-430.377462
Nuclear repulsion energy	336.346572

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	3206	0.00	280.78	0.16	0.27
2	A_g	1622	1622	0.00	7.86	0.73	0.85
3	A_g	1242	1242	0.00	14.57	0.16	0.27
4	A_g	1175	1175	0.00	9.54	0.61	0.76
5	A_g	846	846	0.00	32.26	0.11	0.20
6	A_g	447	447	0.00	6.13	0.42	0.59
7	A_u	949	949	0.00	0.00	0.00	0.00
8	A_u	432	432	0.00	0.00	0.00	0.00
9	B_1g	805	805	0.00	5.16	0.75	0.86
10	B_1u	3188	3188	8.23	0.00	0.00	0.00
11	B_1u	1525	1525	160.60	0.00	0.00	0.00
12	B_1u	1208	1208	128.06	0.00	0.00	0.00
13	B_1u	1026	1026	1.96	0.00	0.00	0.00
14	B_1u	717	717	51.10	0.00	0.00	0.00
15	B_2g	928	928	0.00	2.29	0.75	0.86
16	B_2g	676	676	0.00	0.01	0.75	0.86
17	B_2g	363	363	0.00	3.50	0.75	0.86
18	B_2u	3204	3204	5.69	0.00	0.00	0.00
19	B_2u	1426	1426	0.15	0.00	0.00	0.00
20	B_2u	1370	1370	0.11	0.00	0.00	0.00
21	B_2u	1115	1115	11.89	0.00	0.00	0.00
22	B_2u	326	326	5.81	0.00	0.00	0.00
23	B_3g	3190	3190	0.00	127.77	0.75	0.86
24	B_3g	1623	1623	0.00	8.98	0.75	0.86
25	B_3g	1312	1312	0.00	1.78	0.75	0.86
26	B_3g	645	645	0.00	7.69	0.75	0.86
27	B_3g	429	429	0.00	0.65	0.75	0.86
28	B_3u	826	826	99.78	0.00	0.00	0.00
29	B_3u	497	497	11.91	0.00	0.00	0.00
30	B_3u	155	155	2.83	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.227	0.702
C4	-1.227	0.702
C5	-1.227	-0.702
C6	1.227	-0.702
F7	0.000	2.773
F8	0.000	-2.773
H9	2.156	1.266
H10	-2.156	1.266
H11	-2.156	-1.266
H12	2.156	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7479	1.3988	1.3988	2.4117	2.4117	1.3993	4.1472	2.1583	2.1583	3.4081	3.4081
C2	2.7479		2.4117	2.4117	1.3988	1.3988	4.1472	1.3993	3.4081	3.4081	2.1583	2.1583
C3	1.3988	2.4117		2.4540	2.8275	1.4045	2.4072	3.6857	1.0863	3.4292	3.9135	2.1762
C4	1.3988	2.4117	2.4540		1.4045	2.8275	2.4072	3.6857	3.4292	1.0863	2.1762	3.9135
C5	2.4117	1.3988	2.8275	1.4045		2.4540	3.6857	2.4072	3.9135	2.1762	1.0863	3.4292
C6	2.4117	1.3988	1.4045	2.8275	2.4540		3.6857	2.4072	2.1762	3.9135	3.4292	1.0863
F7	1.3993	4.1472	2.4072	2.4072	3.6857	3.6857		5.5465	2.6304	2.6304	4.5783	4.5783
F8	4.1472	1.3993	3.6857	3.6857	2.4072	2.4072	5.5465		4.5783	4.5783	2.6304	2.6304
H9	2.1583	3.4081	1.0863	3.4292	3.9135	2.1762	2.6304	4.5783		4.3112	4.9996	2.5318
H10	2.1583	3.4081	3.4292	1.0863	2.1762	3.9135	2.6304	4.5783	4.3112		2.5318	4.9996
H11	3.4081	2.1583	3.9135	2.1762	1.0863	3.4292	4.5783	2.6304	4.9996	2.5318		4.3112
H12	3.4081	2.1583	2.1762	3.9135	3.4292	1.0863	4.5783	2.6304	2.5318	4.9996	4.3112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.697	C1	C3	H9	120.047
C1	C4	C5	118.697	C1	C4	H10	120.047
C2	C5	C4	118.697	C2	C5	H11	120.047
C2	C6	C3	118.697	C2	C6	H12	120.047
C3	C1	C4	122.606	C3	C1	F7	118.697
C3	C6	H12	121.256	C4	C1	F7	118.697
C4	C5	H11	121.256	C5	C2	C6	122.606
C5	C2	F8	118.697	C5	C4	H10	121.256
C6	C2	F8	118.697	C6	C3	H9	121.256

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

using model chemistry: B97D3/6-31G

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	0.285
2	C	0.285
3	C	-0.150
4	C	-0.150
5	C	-0.150
6	C	-0.150
7	F	-0.319
8	F	-0.319
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167

<r²>	262.126
(<r²>)^1/2	16.190

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

using model chemistry: B97D3/6-31G

States and conformations

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