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	hartrees
Energy at 0K	-430.720229
Energy at 298.15K
HF Energy	-430.720229
Nuclear repulsion energy	342.461791

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	3241	3093	0.00	271.47	0.17	0.30
2	A_g	1692	1615	0.00	5.73	0.63	0.77
3	A_g	1307	1247	0.00	19.86	0.11	0.20
4	A_g	1170	1116	0.00	5.86	0.66	0.80
5	A_g	879	839	0.00	31.93	0.09	0.17
6	A_g	459	438	0.00	4.78	0.47	0.64
7	A_u	957	913	0.00	0.00	0.00	0.00
8	A_u	437	417	0.00	0.00	0.00	0.00
9	B_1g	816	779	0.00	0.40	0.75	0.86
10	B_1u	3226	3079	8.15	0.00	0.00	0.00
11	B_1u	1568	1496	269.50	0.00	0.00	0.00
12	B_1u	1251	1194	176.09	0.00	0.00	0.00
13	B_1u	1034	987	3.17	0.00	0.00	0.00
14	B_1u	756	722	60.72	0.00	0.00	0.00
15	B_2g	937	894	0.00	0.54	0.75	0.86
16	B_2g	712	679	0.00	0.34	0.75	0.86
17	B_2g	386	368	0.00	3.78	0.75	0.86
18	B_2u	3240	3092	2.74	0.00	0.00	0.00
19	B_2u	1465	1399	0.79	0.00	0.00	0.00
20	B_2u	1363	1301	0.21	0.00	0.00	0.00
21	B_2u	1116	1065	15.08	0.00	0.00	0.00
22	B_2u	350	334	4.59	0.00	0.00	0.00
23	B_3g	3228	3081	0.00	121.54	0.75	0.86
24	B_3g	1682	1605	0.00	7.65	0.75	0.86
25	B_3g	1309	1249	0.00	1.40	0.75	0.86
26	B_3g	650	620	0.00	7.66	0.75	0.86
27	B_3g	448	428	0.00	0.09	0.75	0.86
28	B_3u	860	821	96.61	0.00	0.00	0.00
29	B_3u	524	500	19.10	0.00	0.00	0.00
30	B_3u	162	155	1.47	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.209	0.694
C4	-1.209	0.694
C5	-1.209	-0.694
C6	1.209	-0.694
F7	0.000	2.708
F8	0.000	-2.708
H9	2.135	1.256
H10	-2.135	1.256
H11	-2.135	-1.256
H12	2.135	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7331	1.3836	1.3836	2.3895	2.3895	1.3417	4.0748	2.1376	2.1376	3.3818	3.3818
C2	2.7331		2.3895	2.3895	1.3836	1.3836	4.0748	1.3417	3.3818	3.3818	2.1376	2.1376
C3	1.3836	2.3895		2.4186	2.7889	1.3886	2.3491	3.6111	1.0827	3.3909	3.8714	2.1590
C4	1.3836	2.3895	2.4186		1.3886	2.7889	2.3491	3.6111	3.3909	1.0827	2.1590	3.8714
C5	2.3895	1.3836	2.7889	1.3886		2.4186	3.6111	2.3491	3.8714	2.1590	1.0827	3.3909
C6	2.3895	1.3836	1.3886	2.7889	2.4186		3.6111	2.3491	2.1590	3.8714	3.3909	1.0827
F7	1.3417	4.0748	2.3491	2.3491	3.6111	3.6111		5.4165	2.5817	2.5817	4.5028	4.5028
F8	4.0748	1.3417	3.6111	3.6111	2.3491	2.3491	5.4165		4.5028	4.5028	2.5817	2.5817
H9	2.1376	3.3818	1.0827	3.3909	3.8714	2.1590	2.5817	4.5028		4.2695	4.9540	2.5127
H10	2.1376	3.3818	3.3909	1.0827	2.1590	3.8714	2.5817	4.5028	4.2695		2.5127	4.9540
H11	3.3818	2.1376	3.8714	2.1590	1.0827	3.3909	4.5028	2.5817	4.9540	2.5127		4.2695
H12	3.3818	2.1376	2.1590	3.8714	3.3909	1.0827	4.5028	2.5817	2.5127	4.9540	4.2695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.069	C1	C3	H9	119.660
C1	C4	C5	119.069	C1	C4	H10	119.660
C2	C5	C4	119.069	C2	C5	H11	119.660
C2	C6	C3	119.069	C2	C6	H12	119.660
C3	C1	C4	121.862	C3	C1	F7	119.069
C3	C6	H12	121.271	C4	C1	F7	119.069
C4	C5	H11	121.271	C5	C2	C6	121.862
C5	C2	F8	119.069	C5	C4	H10	121.271
C6	C2	F8	119.069	C6	C3	H9	121.271

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

using model chemistry: mPW1PW91/6-311G*

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	-0.275
4	C	-0.275
5	C	-0.275
6	C	-0.275
7	F	-0.238
8	F	-0.238
9	H	0.231
10	H	0.231
11	H	0.231
12	H	0.231

<r²>	253.433
(<r²>)^1/2	15.920

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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