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	hartrees
Energy at 0K	-430.614636
Energy at 298.15K
HF Energy	-430.614636
Nuclear repulsion energy	341.956428

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	3264	3095	0.00	266.58	0.16	0.27
2	A_g	1705	1617	0.00	6.81	0.68	0.81
3	A_g	1332	1264	0.00	14.80	0.17	0.29
4	A_g	1176	1116	0.00	8.28	0.69	0.82
5	A_g	887	841	0.00	31.88	0.10	0.17
6	A_g	458	434	0.00	4.41	0.47	0.64
7	A_u	958	908	0.00	0.00	0.00	0.00
8	A_u	437	414	0.00	0.00	0.00	0.00
9	B_1g	820	777	0.00	4.41	0.75	0.86
10	B_1u	3249	3081	6.27	0.00	0.00	0.00
11	B_1u	1583	1501	264.46	0.00	0.00	0.00
12	B_1u	1275	1209	152.66	0.00	0.00	0.00
13	B_1u	1038	984	2.82	0.00	0.00	0.00
14	B_1u	760	720	48.91	0.00	0.00	0.00
15	B_2g	937	888	0.00	2.55	0.75	0.86
16	B_2g	698	662	0.00	0.18	0.75	0.86
17	B_2g	385	365	0.00	4.16	0.75	0.86
18	B_2u	3263	3094	1.41	0.00	0.00	0.00
19	B_2u	1474	1398	0.67	0.00	0.00	0.00
20	B_2u	1377	1306	0.60	0.00	0.00	0.00
21	B_2u	1121	1063	13.46	0.00	0.00	0.00
22	B_2u	351	333	3.95	0.00	0.00	0.00
23	B_3g	3252	3084	0.00	122.89	0.75	0.86
24	B_3g	1690	1603	0.00	7.19	0.75	0.86
25	B_3g	1314	1246	0.00	2.06	0.75	0.86
26	B_3g	650	616	0.00	7.46	0.75	0.86
27	B_3g	448	425	0.00	0.08	0.75	0.86
28	B_3u	852	808	87.49	0.00	0.00	0.00
29	B_3u	523	496	10.77	0.00	0.00	0.00
30	B_3u	163	155	1.34	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.710
F8	0.000	-2.710
H9	2.138	1.259
H10	-2.138	1.259
H11	-2.138	-1.259
H12	2.138	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7375	1.3870	1.3870	2.3941	2.3941	1.3416	4.0791	2.1410	2.1410	3.3878	3.3878
C2	2.7375		2.3941	2.3941	1.3870	1.3870	4.0791	1.3416	3.3878	3.3878	2.1410	2.1410
C3	1.3870	2.3941		2.4254	2.7959	1.3910	2.3516	3.6153	1.0836	3.3979	3.8792	2.1626
C4	1.3870	2.3941	2.4254		1.3910	2.7959	2.3516	3.6153	3.3979	1.0836	2.1626	3.8792
C5	2.3941	1.3870	2.7959	1.3910		2.4254	3.6153	2.3516	3.8792	2.1626	1.0836	3.3979
C6	2.3941	1.3870	1.3910	2.7959	2.4254		3.6153	2.3516	2.1626	3.8792	3.3979	1.0836
F7	1.3416	4.0791	2.3516	2.3516	3.6153	3.6153		5.4207	2.5842	2.5842	4.5086	4.5086
F8	4.0791	1.3416	3.6153	3.6153	2.3516	2.3516	5.4207		4.5086	4.5086	2.5842	2.5842
H9	2.1410	3.3878	1.0836	3.3979	3.8792	2.1626	2.5842	4.5086		4.2764	4.9627	2.5180
H10	2.1410	3.3878	3.3979	1.0836	2.1626	3.8792	2.5842	4.5086	4.2764		2.5180	4.9627
H11	3.3878	2.1410	3.8792	2.1626	1.0836	3.3979	4.5086	2.5842	4.9627	2.5180		4.2764
H12	3.3878	2.1410	2.1626	3.8792	3.3979	1.0836	4.5086	2.5842	2.5180	4.9627	4.2764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.038	C1	C3	H9	119.626
C1	C4	C5	119.038	C1	C4	H10	119.626
C2	C5	C4	119.038	C2	C5	H11	119.626
C2	C6	C3	119.038	C2	C6	H12	119.626
C3	C1	C4	121.923	C3	C1	F7	119.038
C3	C6	H12	121.335	C4	C1	F7	119.038
C4	C5	H11	121.335	C5	C2	C6	121.923
C5	C2	F8	119.038	C5	C4	H10	121.335
C6	C2	F8	119.038	C6	C3	H9	121.335

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

using model chemistry: mPW1PW91/6-31G*

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	0.389
2	C	0.389
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	F	-0.302
8	F	-0.302
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196

<r²>	253.427
(<r²>)^1/2	15.919

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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