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	hartrees
Energy at 0K	-430.765890
Energy at 298.15K
HF Energy	-430.765890
Nuclear repulsion energy	343.269398

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	3231	3231	0.00	287.17	0.13	0.23
2	A_g	1676	1676	0.00	5.12	0.74	0.85
3	A_g	1301	1301	0.00	31.63	0.06	0.11
4	A_g	1163	1163	0.00	7.55	0.60	0.75
5	A_g	878	878	0.00	39.83	0.05	0.09
6	A_g	457	457	0.00	5.24	0.32	0.49
7	A_u	980	980	0.00	0.00	0.00	0.00
8	A_u	434	434	0.00	0.00	0.00	0.00
9	B_1g	824	824	0.00	0.51	0.75	0.86
10	B_1u	3214	3214	4.35	0.00	0.00	0.00
11	B_1u	1555	1555	264.27	0.00	0.00	0.00
12	B_1u	1221	1221	199.76	0.00	0.00	0.00
13	B_1u	991	991	21.80	0.00	0.00	0.00
14	B_1u	733	733	44.09	0.00	0.00	0.00
15	B_2g	955	955	0.00	0.01	0.75	0.86
16	B_2g	683	683	0.00	1.20	0.75	0.86
17	B_2g	381	381	0.00	2.78	0.75	0.86
18	B_2u	3230	3230	0.05	0.00	0.13	0.23
19	B_2u	1461	1461	0.77	0.00	0.00	0.00
20	B_2u	1356	1356	0.01	0.00	0.00	0.00
21	B_2u	1110	1110	11.15	0.00	0.00	0.00
22	B_2u	355	355	4.30	0.00	0.00	0.00
23	B_3g	3218	3218	0.00	113.04	0.75	0.86
24	B_3g	1675	1675	0.00	8.57	0.75	0.86
25	B_3g	1305	1305	0.00	1.29	0.75	0.86
26	B_3g	645	645	0.00	5.45	0.75	0.86
27	B_3g	450	450	0.00	0.01	0.75	0.86
28	B_3u	867	867	76.02	0.00	0.00	0.00
29	B_3u	522	522	19.39	0.00	0.00	0.00
30	B_3u	161	161	1.60	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.361
C3	1.208	0.693
C4	-1.208	0.693
C5	-1.208	-0.693
C6	1.208	-0.693
F7	0.000	2.700
F8	0.000	-2.700
H9	2.132	1.254
H10	-2.132	1.254
H11	-2.132	-1.254
H12	2.132	-1.254

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7228	1.3804	1.3804	2.3833	2.3833	1.3385	4.0614	2.1345	2.1345	3.3738	3.3738
C2	2.7228		2.3833	2.3833	1.3804	1.3804	4.0614	1.3385	3.3738	3.3738	2.1345	2.1345
C3	1.3804	2.3833		2.4157	2.7852	1.3863	2.3423	3.6017	1.0806	3.3863	3.8656	2.1548
C4	1.3804	2.3833	2.4157		1.3863	2.7852	2.3423	3.6017	3.3863	1.0806	2.1548	3.8656
C5	2.3833	1.3804	2.7852	1.3863		2.4157	3.6017	2.3423	3.8656	2.1548	1.0806	3.3863
C6	2.3833	1.3804	1.3863	2.7852	2.4157		3.6017	2.3423	2.1548	3.8656	3.3863	1.0806
F7	1.3385	4.0614	2.3423	2.3423	3.6017	3.6017		5.3999	2.5761	2.5761	4.4916	4.4916
F8	4.0614	1.3385	3.6017	3.6017	2.3423	2.3423	5.3999		4.4916	4.4916	2.5761	2.5761
H9	2.1345	3.3738	1.0806	3.3863	3.8656	2.1548	2.5761	4.4916		4.2635	4.9460	2.5072
H10	2.1345	3.3738	3.3863	1.0806	2.1548	3.8656	2.5761	4.4916	4.2635		2.5072	4.9460
H11	3.3738	2.1345	3.8656	2.1548	1.0806	3.3863	4.4916	2.5761	4.9460	2.5072		4.2635
H12	3.3738	2.1345	2.1548	3.8656	3.3863	1.0806	4.4916	2.5761	2.5072	4.9460	4.2635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.955	C1	C3	H9	119.802
C1	C4	C5	118.955	C1	C4	H10	119.802
C2	C5	C4	118.955	C2	C5	H11	119.802
C2	C6	C3	118.955	C2	C6	H12	119.802
C3	C1	C4	122.090	C3	C1	F7	118.955
C3	C6	H12	121.243	C4	C1	F7	118.955
C4	C5	H11	121.243	C5	C2	C6	122.090
C5	C2	F8	118.955	C5	C4	H10	121.243
C6	C2	F8	118.955	C6	C3	H9	121.243

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

using model chemistry: mPW1PW91/6-311+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	0.114
2	C	0.114
3	C	0.118
4	C	0.118
5	C	0.118
6	C	0.118
7	F	-0.569
8	F	-0.569
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110

<r²>	252.503
(<r²>)^1/2	15.890

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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