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	hartrees
Energy at 0K	-430.769085
Energy at 298.15K
HF Energy	-430.769085
Nuclear repulsion energy	339.065587

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	3127	3110	0.00	314.57	0.14	0.24
2	A_g	1572	1564	0.00	5.88	0.75	0.86
3	A_g	1203	1196	0.00	29.58	0.06	0.11
4	A_g	1133	1126	0.00	9.53	0.48	0.65
5	A_g	834	830	0.00	40.06	0.05	0.10
6	A_g	442	440	0.00	6.46	0.31	0.47
7	A_u	933	928	0.00	0.00	0.00	0.00
8	A_u	421	418	0.00	0.00	0.00	0.00
9	B_1g	784	780	0.00	0.49	0.75	0.86
10	B_1u	3111	3094	5.88	0.00	0.00	0.00
11	B_1u	1480	1472	196.35	0.00	0.00	0.00
12	B_1u	1145	1138	226.40	0.00	0.00	0.00
13	B_1u	964	959	18.18	0.00	0.00	0.00
14	B_1u	702	698	59.19	0.00	0.00	0.00
15	B_2g	914	909	0.00	0.01	0.75	0.86
16	B_2g	666	662	0.00	1.15	0.75	0.86
17	B_2g	360	358	0.00	2.90	0.75	0.86
18	B_2u	3126	3109	0.94	0.00	0.00	0.00
19	B_2u	1398	1390	0.80	0.00	0.00	0.00
20	B_2u	1306	1299	0.14	0.00	0.00	0.00
21	B_2u	1081	1075	10.64	0.00	0.00	0.00
22	B_2u	337	335	4.06	0.00	0.00	0.00
23	B_3g	3115	3098	0.00	125.55	0.75	0.86
24	B_3g	1585	1576	0.00	7.79	0.75	0.86
25	B_3g	1274	1267	0.00	1.36	0.75	0.86
26	B_3g	627	623	0.00	5.80	0.75	0.86
27	B_3g	436	434	0.00	0.07	0.75	0.86
28	B_3u	825	821	70.04	0.00	0.00	0.00
29	B_3u	498	495	17.84	0.00	0.00	0.00
30	B_3u	152	152	1.75	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.221	0.700
C4	-1.221	0.700
C5	-1.221	-0.700
C6	1.221	-0.700
F7	0.000	2.739
F8	0.000	-2.739
H9	2.150	1.264
H10	-2.150	1.264
H11	-2.150	-1.264
H12	2.150	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7419	1.3933	1.3933	2.4045	2.4045	1.3685	4.1104	2.1531	2.1531	3.4010	3.4010
C2	2.7419		2.4045	2.4045	1.3933	1.3933	4.1104	1.3685	3.4010	3.4010	2.1531	2.1531
C3	1.3933	2.4045		2.4426	2.8156	1.4005	2.3770	3.6501	1.0867	3.4185	3.9021	2.1728
C4	1.3933	2.4045	2.4426		1.4005	2.8156	2.3770	3.6501	3.4185	1.0867	2.1728	3.9021
C5	2.4045	1.3933	2.8156	1.4005		2.4426	3.6501	2.3770	3.9021	2.1728	1.0867	3.4185
C6	2.4045	1.3933	1.4005	2.8156	2.4426		3.6501	2.3770	2.1728	3.9021	3.4185	1.0867
F7	1.3685	4.1104	2.3770	2.3770	3.6501	3.6501		5.4789	2.6081	2.6081	4.5443	4.5443
F8	4.1104	1.3685	3.6501	3.6501	2.3770	2.3770	5.4789		4.5443	4.5443	2.6081	2.6081
H9	2.1531	3.4010	1.0867	3.4185	3.9021	2.1728	2.6081	4.5443		4.3009	4.9887	2.5276
H10	2.1531	3.4010	3.4185	1.0867	2.1728	3.9021	2.6081	4.5443	4.3009		2.5276	4.9887
H11	3.4010	2.1531	3.9021	2.1728	1.0867	3.4185	4.5443	2.6081	4.9887	2.5276		4.3009
H12	3.4010	2.1531	2.1728	3.9021	3.4185	1.0867	4.5443	2.6081	2.5276	4.9887	4.3009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.775	C1	C3	H9	119.988
C1	C4	C5	118.775	C1	C4	H10	119.988
C2	C5	C4	118.775	C2	C5	H11	119.988
C2	C6	C3	118.775	C2	C6	H12	119.988
C3	C1	C4	122.450	C3	C1	F7	118.775
C3	C6	H12	121.237	C4	C1	F7	118.775
C4	C5	H11	121.237	C5	C2	C6	122.450
C5	C2	F8	118.775	C5	C4	H10	121.237
C6	C2	F8	118.775	C6	C3	H9	121.237

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	0.094
2	C	0.094
3	C	0.056
4	C	0.056
5	C	0.056
6	C	0.056
7	F	-0.508
8	F	-0.508
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151

<r²>	258.801
(<r²>)^1/2	16.087

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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