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	hartrees
Energy at 0K	-430.773145
Energy at 298.15K
HF Energy	-430.773145
Nuclear repulsion energy	342.793479

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	3091	0.00	283.28	0.15	0.26
2	A_g	1680	1603	0.00	5.77	0.70	0.82
3	A_g	1300	1241	0.00	24.74	0.06	0.12
4	A_g	1170	1116	0.00	6.80	0.61	0.76
5	A_g	880	840	0.00	36.00	0.06	0.12
6	A_g	461	440	0.00	5.38	0.44	0.61
7	A_u	936	893	0.00	0.00	0.00	0.00
8	A_u	425	406	0.00	0.00	0.00	0.00
9	B_1g	810	772	0.00	0.04	0.75	0.86
10	B_1u	3226	3078	3.30	0.00	0.00	0.00
11	B_1u	1560	1489	277.67	0.00	0.00	0.00
12	B_1u	1247	1190	190.19	0.00	0.00	0.00
13	B_1u	1035	987	3.23	0.00	0.00	0.00
14	B_1u	759	724	63.41	0.00	0.00	0.00
15	B_2g	879	838	0.00	0.19	0.75	0.86
16	B_2g	588	561	0.00	1.73	0.75	0.86
17	B_2g	349	333	0.00	1.93	0.75	0.86
18	B_2u	3239	3090	0.00	0.00	0.00	0.00
19	B_2u	1462	1395	0.97	0.00	0.00	0.00
20	B_2u	1355	1293	0.04	0.00	0.00	0.00
21	B_2u	1117	1065	13.34	0.00	0.00	0.00
22	B_2u	355	339	4.69	0.00	0.00	0.00
23	B_3g	3228	3080	0.00	113.79	0.75	0.86
24	B_3g	1676	1599	0.00	8.97	0.75	0.86
25	B_3g	1311	1250	0.00	1.28	0.75	0.86
26	B_3g	652	622	0.00	7.62	0.75	0.86
27	B_3g	455	434	0.00	0.05	0.75	0.86
28	B_3u	847	808	83.75	0.00	0.00	0.00
29	B_3u	519	495	18.41	0.00	0.00	0.00
30	B_3u	159	152	1.68	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.209	0.694
C4	-1.209	0.694
C5	-1.209	-0.694
C6	1.209	-0.694
F7	0.000	2.705
F8	0.000	-2.705
H9	2.133	1.255
H10	-2.133	1.255
H11	-2.133	-1.255
H12	2.133	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7252	1.3816	1.3816	2.3851	2.3851	1.3426	4.0678	2.1362	2.1362	3.3765	3.3765
C2	2.7252		2.3851	2.3851	1.3816	1.3816	4.0678	1.3426	3.3765	3.3765	2.1362	2.1362
C3	1.3816	2.3851		2.4176	2.7872	1.3870	2.3470	3.6073	1.0815	3.3890	3.8685	2.1563
C4	1.3816	2.3851	2.4176		1.3870	2.7872	2.3470	3.6073	3.3890	1.0815	2.1563	3.8685
C5	2.3851	1.3816	2.7872	1.3870		2.4176	3.6073	2.3470	3.8685	2.1563	1.0815	3.3890
C6	2.3851	1.3816	1.3870	2.7872	2.4176		3.6073	2.3470	2.1563	3.8685	3.3890	1.0815
F7	1.3426	4.0678	2.3470	2.3470	3.6073	3.6073		5.4104	2.5799	2.5799	4.4979	4.4979
F8	4.0678	1.3426	3.6073	3.6073	2.3470	2.3470	5.4104		4.4979	4.4979	2.5799	2.5799
H9	2.1362	3.3765	1.0815	3.3890	3.8685	2.1563	2.5799	4.4979		4.2668	4.9499	2.5090
H10	2.1362	3.3765	3.3890	1.0815	2.1563	3.8685	2.5799	4.4979	4.2668		2.5090	4.9499
H11	3.3765	2.1362	3.8685	2.1563	1.0815	3.3890	4.4979	2.5799	4.9499	2.5090		4.2668
H12	3.3765	2.1362	2.1563	3.8685	3.3890	1.0815	4.4979	2.5799	2.5090	4.9499	4.2668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.966	C1	C3	H9	119.787
C1	C4	C5	118.966	C1	C4	H10	119.787
C2	C5	C4	118.966	C2	C5	H11	119.787
C2	C6	C3	118.966	C2	C6	H12	119.787
C3	C1	C4	122.069	C3	C1	F7	118.966
C3	C6	H12	121.247	C4	C1	F7	118.966
C4	C5	H11	121.247	C5	C2	C6	122.069
C5	C2	F8	118.966	C5	C4	H10	121.247
C6	C2	F8	118.966	C6	C3	H9	121.247

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

using model chemistry: mPW1PW91/TZVP

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	0.236
2	C	0.236
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	F	-0.183
8	F	-0.183
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141

<r²>	253.218
(<r²>)^1/2	15.913

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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