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	hartrees
Energy at 0K	-428.433061
Energy at 298.15K
HF Energy	-428.433061
Nuclear repulsion energy	343.766240

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	3390	3078	0.00	271.00	0.16	0.27
2	A_g	1824	1656	0.00	3.22	0.73	0.85
3	A_g	1392	1264	0.00	22.28	0.14	0.25
4	A_g	1237	1123	0.00	7.51	0.73	0.84
5	A_g	930	844	0.00	31.92	0.09	0.17
6	A_g	487	443	0.00	4.52	0.49	0.66
7	A_u	1079	980	0.00	0.00	0.00	0.00
8	A_u	475	431	0.00	0.00	0.00	0.00
9	B_1g	914	830	0.00	1.27	0.75	0.86
10	B_1u	3373	3063	5.95	0.00	0.00	0.00
11	B_1u	1683	1529	302.98	0.00	0.00	0.00
12	B_1u	1343	1220	194.23	0.00	0.00	0.00
13	B_1u	1100	999	3.71	0.00	0.00	0.00
14	B_1u	800	726	69.95	0.00	0.00	0.00
15	B_2g	1057	959	0.00	0.65	0.75	0.86
16	B_2g	788	716	0.00	0.18	0.75	0.86
17	B_2g	423	384	0.00	4.60	0.75	0.86
18	B_2u	3389	3077	1.73	0.00	0.16	0.27
19	B_2u	1557	1414	0.30	0.00	0.47	0.00
20	B_2u	1279	1162	1.29	0.00	0.71	0.00
21	B_2u	1156	1050	19.95	0.00	0.00	0.00
22	B_2u	373	339	5.96	0.00	0.00	0.00
23	B_3g	3375	3065	0.00	121.97	0.75	0.86
24	B_3g	1808	1642	0.00	14.04	0.75	0.86
25	B_3g	1395	1267	0.00	1.11	0.75	0.86
26	B_3g	696	632	0.00	7.35	0.75	0.86
27	B_3g	481	437	0.00	0.03	0.75	0.86
28	B_3u	957	869	98.18	0.00	0.00	0.00
29	B_3u	580	527	13.49	0.00	0.00	0.00
30	B_3u	179	162	2.58	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.206	0.694
C4	-1.206	0.694
C5	-1.206	-0.694
C6	1.206	-0.694
F7	0.000	2.695
F8	0.000	-2.695
H9	2.129	1.254
H10	-2.129	1.254
H11	-2.129	-1.254
H12	2.129	-1.254

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7291	1.3797	1.3797	2.3853	2.3853	1.3304	4.0595	2.1320	2.1320	3.3749	3.3749
C2	2.7291		2.3853	2.3853	1.3797	1.3797	4.0595	1.3304	3.3749	3.3749	2.1320	2.1320
C3	1.3797	2.3853		2.4112	2.7818	1.3873	2.3364	3.5967	1.0802	3.3815	3.8618	2.1555
C4	1.3797	2.3853	2.4112		1.3873	2.7818	2.3364	3.5967	3.3815	1.0802	2.1555	3.8618
C5	2.3853	1.3797	2.7818	1.3873		2.4112	3.5967	2.3364	3.8618	2.1555	1.0802	3.3815
C6	2.3853	1.3797	1.3873	2.7818	2.4112		3.5967	2.3364	2.1555	3.8618	3.3815	1.0802
F7	1.3304	4.0595	2.3364	2.3364	3.5967	3.5967		5.3899	2.5709	2.5709	4.4863	4.4863
F8	4.0595	1.3304	3.5967	3.5967	2.3364	2.3364	5.3899		4.4863	4.4863	2.5709	2.5709
H9	2.1320	3.3749	1.0802	3.3815	3.8618	2.1555	2.5709	4.4863		4.2583	4.9419	2.5079
H10	2.1320	3.3749	3.3815	1.0802	2.1555	3.8618	2.5709	4.4863	4.2583		2.5079	4.9419
H11	3.3749	2.1320	3.8618	2.1555	1.0802	3.3815	4.4863	2.5709	4.9419	2.5079		4.2583
H12	3.3749	2.1320	2.1555	3.8618	3.3815	1.0802	4.4863	2.5709	2.5079	4.9419	4.2583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.094	C1	C3	H9	119.661
C1	C4	C5	119.094	C1	C4	H10	119.661
C2	C5	C4	119.094	C2	C5	H11	119.661
C2	C6	C3	119.094	C2	C6	H12	119.661
C3	C1	C4	121.811	C3	C1	F7	119.094
C3	C6	H12	121.244	C4	C1	F7	119.094
C4	C5	H11	121.244	C5	C2	C6	121.811
C5	C2	F8	119.094	C5	C4	H10	121.244
C6	C2	F8	119.094	C6	C3	H9	121.244

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

using model chemistry: HF/cc-pVDZ

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	0.251
2	C	0.251
3	C	-0.039
4	C	-0.039
5	C	-0.039
6	C	-0.039
7	F	-0.273
8	F	-0.273
9	H	0.050
10	H	0.050
11	H	0.050
12	H	0.050

<r²>	252.263
(<r²>)^1/2	15.883

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

using model chemistry: HF/cc-pVDZ

States and conformations

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