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	hartrees
Energy at 0K	-430.701006
Energy at 298.15K
HF Energy	-430.701006
Nuclear repulsion energy	336.113213

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	3257	3130	0.00	255.99	0.14	0.24
2	A_g	1651	1587	0.00	8.04	0.71	0.83
3	A_g	1239	1191	0.00	16.43	0.12	0.22
4	A_g	1179	1133	0.00	9.97	0.60	0.75
5	A_g	842	810	0.00	38.33	0.12	0.21
6	A_g	446	429	0.00	7.01	0.49	0.66
7	A_u	984	945	0.00	0.00	0.00	0.00
8	A_u	433	417	0.00	0.00	0.00	0.00
9	B_1g	834	802	0.00	0.18	0.75	0.86
10	B_1u	3236	3110	3.84	0.00	0.00	0.00
11	B_1u	1529	1470	199.72	0.00	0.00	0.00
12	B_1u	1196	1150	129.54	0.00	0.00	0.00
13	B_1u	1029	989	8.71	0.00	0.00	0.00
14	B_1u	716	688	56.83	0.00	0.00	0.00
15	B_2g	971	933	0.00	0.19	0.75	0.86
16	B_2g	723	695	0.00	0.00	0.75	0.86
17	B_2g	367	352	0.00	3.89	0.75	0.86
18	B_2u	3254	3127	1.25	0.00	0.00	0.00
19	B_2u	1440	1384	0.03	0.00	0.00	0.00
20	B_2u	1372	1319	0.37	0.00	0.00	0.00
21	B_2u	1122	1079	14.43	0.00	0.00	0.00
22	B_2u	327	314	7.32	0.00	0.00	0.00
23	B_3g	3237	3111	0.00	96.10	0.75	0.86
24	B_3g	1656	1592	0.00	13.98	0.75	0.86
25	B_3g	1319	1268	0.00	0.61	0.75	0.86
26	B_3g	645	620	0.00	10.18	0.75	0.86
27	B_3g	428	411	0.00	0.33	0.75	0.86
28	B_3u	869	835	119.45	0.00	0.00	0.00
29	B_3u	520	500	24.04	0.00	0.00	0.00
30	B_3u	156	150	3.39	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.231	0.704
C4	-1.231	0.704
C5	-1.231	-0.704
C6	1.231	-0.704
F7	0.000	2.772
F8	0.000	-2.772
H9	2.156	1.270
H10	-2.156	1.270
H11	-2.156	-1.270
H12	2.156	-1.270

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7397	1.3997	1.3997	2.4114	2.4114	1.4022	4.1419	2.1586	2.1586	3.4089	3.4089
C2	2.7397		2.4114	2.4114	1.3997	1.3997	4.1419	1.4022	3.4089	3.4089	2.1586	2.1586
C3	1.3997	2.4114		2.4621	2.8359	1.4073	2.4070	3.6872	1.0850	3.4344	3.9205	2.1801
C4	1.3997	2.4114	2.4621		1.4073	2.8359	2.4070	3.6872	3.4344	1.0850	2.1801	3.9205
C5	2.4114	1.3997	2.8359	1.4073		2.4621	3.6872	2.4070	3.9205	2.1801	1.0850	3.4344
C6	2.4114	1.3997	1.4073	2.8359	2.4621		3.6872	2.4070	2.1801	3.9205	3.4344	1.0850
F7	1.4022	4.1419	2.4070	2.4070	3.6872	3.6872		5.5440	2.6276	2.6276	4.5815	4.5815
F8	4.1419	1.4022	3.6872	3.6872	2.4070	2.4070	5.5440		4.5815	4.5815	2.6276	2.6276
H9	2.1586	3.4089	1.0850	3.4344	3.9205	2.1801	2.6276	4.5815		4.3126	5.0053	2.5407
H10	2.1586	3.4089	3.4344	1.0850	2.1801	3.9205	2.6276	4.5815	4.3126		2.5407	5.0053
H11	3.4089	2.1586	3.9205	2.1801	1.0850	3.4344	4.5815	2.6276	5.0053	2.5407		4.3126
H12	3.4089	2.1586	2.1801	3.9205	3.4344	1.0850	4.5815	2.6276	2.5407	5.0053	4.3126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.421	C1	C3	H9	120.092
C1	C4	C5	118.421	C1	C4	H10	120.092
C2	C5	C4	118.421	C2	C5	H11	120.092
C2	C6	C3	118.421	C2	C6	H12	120.092
C3	C1	C4	123.158	C3	C1	F7	118.421
C3	C6	H12	121.487	C4	C1	F7	118.421
C4	C5	H11	121.487	C5	C2	C6	123.158
C5	C2	F8	118.421	C5	C4	H10	121.487
C6	C2	F8	118.421	C6	C3	H9	121.487

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

using model chemistry: B3LYP/LANL2DZ

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	0.326
2	C	0.326
3	C	-0.302
4	C	-0.302
5	C	-0.302
6	C	-0.302
7	F	-0.239
8	F	-0.239
9	H	0.258
10	H	0.258
11	H	0.258
12	H	0.258

<r²>	262.967
(<r²>)^1/2	16.216

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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