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	hartrees
Energy at 0K	-430.779112
Energy at 298.15K
HF Energy	-430.779112
Nuclear repulsion energy	343.080349

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	3234	3098	0.00	291.04	0.13	0.23
2	A_g	1677	1606	0.00	5.10	0.75	0.85
3	A_g	1300	1245	0.00	31.80	0.06	0.12
4	A_g	1162	1113	0.00	7.63	0.60	0.75
5	A_g	879	842	0.00	40.39	0.05	0.09
6	A_g	458	439	0.00	5.28	0.30	0.46
7	A_u	970	930	0.00	0.00	0.00	0.00
8	A_u	437	418	0.00	0.00	0.00	0.00
9	B_1g	822	788	0.00	0.44	0.75	0.86
10	B_1u	3219	3084	4.11	0.00	0.00	0.00
11	B_1u	1557	1492	272.02	0.00	0.00	0.00
12	B_1u	1245	1193	193.32	0.00	0.00	0.00
13	B_1u	1033	990	2.30	0.00	0.00	0.00
14	B_1u	759	727	62.38	0.00	0.00	0.00
15	B_2g	958	918	0.00	0.00	0.75	0.86
16	B_2g	716	686	0.00	1.05	0.75	0.86
17	B_2g	379	363	0.00	3.06	0.75	0.86
18	B_2u	3233	3097	0.05	0.00	0.00	0.00
19	B_2u	1459	1398	0.55	0.00	0.00	0.00
20	B_2u	1355	1298	0.00	0.00	0.00	0.00
21	B_2u	1109	1062	11.26	0.00	0.00	0.00
22	B_2u	353	338	4.17	0.00	0.00	0.00
23	B_3g	3221	3086	0.00	114.08	0.75	0.86
24	B_3g	1677	1606	0.00	8.71	0.75	0.86
25	B_3g	1306	1251	0.00	1.34	0.75	0.86
26	B_3g	648	621	0.00	5.03	0.75	0.86
27	B_3g	450	431	0.00	0.03	0.75	0.86
28	B_3u	867	831	75.40	0.00	0.00	0.00
29	B_3u	525	503	20.10	0.00	0.00	0.00
30	B_3u	160	153	1.56	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	2.703
F8	0.000	-2.703
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		2.7227	1.3806	1.3806	2.3833	2.3833	1.3413	4.0640	2.1342	2.1342	3.3738	3.3738
C2	2.7227		2.3833	2.3833	1.3806	1.3806	4.0640	1.3413	3.3738	3.3738	2.1342	2.1342
C3	1.3806	2.3833		2.4161	2.7855	1.3862	2.3447	3.6042	1.0804	3.3863	3.8656	2.1548
C4	1.3806	2.3833	2.4161		1.3862	2.7855	2.3447	3.6042	3.3863	1.0804	2.1548	3.8656
C5	2.3833	1.3806	2.7855	1.3862		2.4161	3.6042	2.3447	3.8656	2.1548	1.0804	3.3863
C6	2.3833	1.3806	1.3862	2.7855	2.4161		3.6042	2.3447	2.1548	3.8656	3.3863	1.0804
F7	1.3413	4.0640	2.3447	2.3447	3.6042	3.6042		5.4053	2.5773	2.5773	4.4941	4.4941
F8	4.0640	1.3413	3.6042	3.6042	2.3447	2.3447	5.4053		4.4941	4.4941	2.5773	2.5773
H9	2.1342	3.3738	1.0804	3.3863	3.8656	2.1548	2.5773	4.4941		4.2630	4.9458	2.5076
H10	2.1342	3.3738	3.3863	1.0804	2.1548	3.8656	2.5773	4.4941	4.2630		2.5076	4.9458
H11	3.3738	2.1342	3.8656	2.1548	1.0804	3.3863	4.4941	2.5773	4.9458	2.5076		4.2630
H12	3.3738	2.1342	2.1548	3.8656	3.3863	1.0804	4.4941	2.5773	2.5076	4.9458	4.2630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.950	C1	C3	H9	119.784
C1	C4	C5	118.950	C1	C4	H10	119.784
C2	C5	C4	118.950	C2	C5	H11	119.784
C2	C6	C3	118.950	C2	C6	H12	119.784
C3	C1	C4	122.101	C3	C1	F7	118.950
C3	C6	H12	121.266	C4	C1	F7	118.950
C4	C5	H11	121.266	C5	C2	C6	122.101
C5	C2	F8	118.950	C5	C4	H10	121.266
C6	C2	F8	118.950	C6	C3	H9	121.266

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.603
2	C	0.603
3	C	-0.533
4	C	-0.533
5	C	-0.533
6	C	-0.533
7	F	-0.466
8	F	-0.466
9	H	0.465
10	H	0.465
11	H	0.465
12	H	0.465

<r²>	252.750
(<r²>)^1/2	15.898

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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