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	hartrees
Energy at 0K	-430.793502
Energy at 298.15K
HF Energy	-430.793502
Nuclear repulsion energy	338.910166

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	3136	3136	0.00	314.74	0.15	0.25
2	A_g	1577	1577	0.00	5.78	0.72	0.84
3	A_g	1207	1207	0.00	24.29	0.06	0.12
4	A_g	1132	1132	0.00	8.36	0.54	0.70
5	A_g	837	837	0.00	36.63	0.06	0.12
6	A_g	444	444	0.00	6.03	0.37	0.54
7	A_u	924	924	0.00	0.00	0.00	0.00
8	A_u	423	423	0.00	0.00	0.00	0.00
9	B_1g	781	781	0.00	0.03	0.75	0.86
10	B_1u	3122	3122	5.90	0.00	0.00	0.00
11	B_1u	1485	1485	199.92	0.00	0.00	0.00
12	B_1u	1173	1173	209.30	0.00	0.00	0.00
13	B_1u	1001	1001	0.64	0.00	0.00	0.00
14	B_1u	718	718	69.91	0.00	0.00	0.00
15	B_2g	903	903	0.00	0.25	0.75	0.86
16	B_2g	684	684	0.00	0.54	0.75	0.86
17	B_2g	359	359	0.00	3.06	0.75	0.86
18	B_2u	3135	3135	1.38	0.00	0.00	0.00
19	B_2u	1398	1398	0.56	0.00	0.00	0.00
20	B_2u	1308	1308	0.03	0.00	0.00	0.00
21	B_2u	1081	1081	11.95	0.00	0.00	0.00
22	B_2u	335	335	3.85	0.00	0.00	0.00
23	B_3g	3124	3124	0.00	127.45	0.75	0.86
24	B_3g	1587	1587	0.00	7.49	0.75	0.86
25	B_3g	1273	1273	0.00	1.68	0.75	0.86
26	B_3g	631	631	0.00	6.85	0.75	0.86
27	B_3g	435	435	0.00	0.15	0.75	0.86
28	B_3u	822	822	70.03	0.00	0.00	0.00
29	B_3u	499	499	18.28	0.00	0.00	0.00
30	B_3u	153	153	1.47	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.222	0.700
C4	-1.222	0.700
C5	-1.222	-0.700
C6	1.222	-0.700
F7	0.000	2.741
F8	0.000	-2.741
H9	2.150	1.264
H10	-2.150	1.264
H11	-2.150	-1.264
H12	2.150	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7441	1.3941	1.3941	2.4056	2.4056	1.3693	4.1134	2.1532	2.1532	3.4022	3.4022
C2	2.7441		2.4056	2.4056	1.3941	1.3941	4.1134	1.3693	3.4022	3.4022	2.1532	2.1532
C3	1.3941	2.4056		2.4431	2.8161	1.4006	2.3786	3.6520	1.0868	3.4189	3.9026	2.1732
C4	1.3941	2.4056	2.4431		1.4006	2.8161	2.3786	3.6520	3.4189	1.0868	2.1732	3.9026
C5	2.4056	1.3941	2.8161	1.4006		2.4431	3.6520	2.3786	3.9026	2.1732	1.0868	3.4189
C6	2.4056	1.3941	1.4006	2.8161	2.4431		3.6520	2.3786	2.1732	3.9026	3.4189	1.0868
F7	1.3693	4.1134	2.3786	2.3786	3.6520	3.6520		5.4826	2.6088	2.6088	4.5464	4.5464
F8	4.1134	1.3693	3.6520	3.6520	2.3786	2.3786	5.4826		4.5464	4.5464	2.6088	2.6088
H9	2.1532	3.4022	1.0868	3.4189	3.9026	2.1732	2.6088	4.5464		4.3010	4.9893	2.5287
H10	2.1532	3.4022	3.4189	1.0868	2.1732	3.9026	2.6088	4.5464	4.3010		2.5287	4.9893
H11	3.4022	2.1532	3.9026	2.1732	1.0868	3.4189	4.5464	2.6088	4.9893	2.5287		4.3010
H12	3.4022	2.1532	2.1732	3.9026	3.4189	1.0868	4.5464	2.6088	2.5287	4.9893	4.3010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.806	C1	C3	H9	119.928
C1	C4	C5	118.806	C1	C4	H10	119.928
C2	C5	C4	118.806	C2	C5	H11	119.928
C2	C6	C3	118.806	C2	C6	H12	119.928
C3	C1	C4	122.389	C3	C1	F7	118.806
C3	C6	H12	121.266	C4	C1	F7	118.806
C4	C5	H11	121.266	C5	C2	C6	122.389
C5	C2	F8	118.806	C5	C4	H10	121.266
C6	C2	F8	118.806	C6	C3	H9	121.266

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

using model chemistry: BLYP/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	0.239
2	C	0.239
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	F	-0.197
8	F	-0.197
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131

<r²>	258.825
(<r²>)^1/2	16.088

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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