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	hartrees
Energy at 0K	-427.858135
Energy at 298.15K
HF Energy	-427.604895
Nuclear repulsion energy	338.986298

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	3266	3266	0.00	229.41	0.16	0.28
2	A_g	1665	1665	0.00	7.67	0.69	0.82
3	A_g	1321	1321	0.00	13.31	0.22	0.37
4	A_g	1214	1214	0.00	6.85	0.69	0.81
5	A_g	873	873	0.00	30.97	0.11	0.20
6	A_g	470	470	0.00	5.27	0.42	0.59
7	A_u	1020	1020	0.00	0.00	0.00	0.00
8	A_u	462	462	0.00	0.00	0.00	0.00
9	B_1g	866	866	0.00	6.13	0.75	0.86
10	B_1u	3250	3250	3.17	0.00	0.60	0.75
11	B_1u	1584	1584	182.91	0.00	0.00	0.00
12	B_1u	1294	1294	88.92	0.00	0.00	0.00
13	B_1u	1053	1053	0.40	0.00	0.00	0.00
14	B_1u	763	763	33.67	0.00	0.00	0.00
15	B_2g	1005	1005	0.00	2.53	0.75	0.86
16	B_2g	759	759	0.00	0.04	0.75	0.86
17	B_2g	402	402	0.00	3.68	0.75	0.86
18	B_2u	3263	3263	0.27	0.00	0.00	0.00
19	B_2u	1453	1453	0.01	0.00	0.00	0.00
20	B_2u	1321	1321	0.47	0.00	0.25	0.39
21	B_2u	1142	1142	13.80	0.00	0.00	0.00
22	B_2u	332	332	4.60	0.00	0.00	0.00
23	B_3g	3251	3251	0.00	109.15	0.75	0.86
24	B_3g	1625	1625	0.00	8.05	0.75	0.86
25	B_3g	1355	1355	0.00	1.35	0.75	0.86
26	B_3g	675	675	0.00	7.17	0.75	0.86
27	B_3g	439	439	0.00	0.50	0.75	0.86
28	B_3u	897	897	123.94	0.00	0.00	0.00
29	B_3u	544	544	15.38	0.00	0.00	0.00
30	B_3u	166	166	1.87	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.210	0.697
C4	-1.210	0.697
C5	-1.210	-0.697
C6	1.210	-0.697
F7	0.000	2.757
F8	0.000	-2.757
H9	2.136	1.255
H10	-2.136	1.255
H11	-2.136	-1.255
H12	2.136	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7661	1.3911	1.3911	2.4069	2.4069	1.3737	4.1398	2.1397	2.1397	3.3941	3.3941
C2	2.7661		2.4069	2.4069	1.3911	1.3911	4.1398	1.3737	3.3941	3.3941	2.1397	2.1397
C3	1.3911	2.4069		2.4208	2.7939	1.3948	2.3887	3.6601	1.0803	3.3924	3.8740	2.1604
C4	1.3911	2.4069	2.4208		1.3948	2.7939	2.3887	3.6601	3.3924	1.0803	2.1604	3.8740
C5	2.4069	1.3911	2.7939	1.3948		2.4208	3.6601	2.3887	3.8740	2.1604	1.0803	3.3924
C6	2.4069	1.3911	1.3948	2.7939	2.4208		3.6601	2.3887	2.1604	3.8740	3.3924	1.0803
F7	1.3737	4.1398	2.3887	2.3887	3.6601	3.6601		5.5135	2.6111	2.6111	4.5446	4.5446
F8	4.1398	1.3737	3.6601	3.6601	2.3887	2.3887	5.5135		4.5446	4.5446	2.6111	2.6111
H9	2.1397	3.3941	1.0803	3.3924	3.8740	2.1604	2.6111	4.5446		4.2717	4.9543	2.5094
H10	2.1397	3.3941	3.3924	1.0803	2.1604	3.8740	2.6111	4.5446	4.2717		2.5094	4.9543
H11	3.3941	2.1397	3.8740	2.1604	1.0803	3.3924	4.5446	2.6111	4.9543	2.5094		4.2717
H12	3.3941	2.1397	2.1604	3.8740	3.3924	1.0803	4.5446	2.6111	2.5094	4.9543	4.2717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.530	C1	C3	H9	119.413
C1	C4	C5	119.530	C1	C4	H10	119.413
C2	C5	C4	119.530	C2	C5	H11	119.413
C2	C6	C3	119.530	C2	C6	H12	119.413
C3	C1	C4	120.940	C3	C1	F7	119.530
C3	C6	H12	121.057	C4	C1	F7	119.530
C4	C5	H11	121.057	C5	C2	C6	120.940
C5	C2	F8	119.530	C5	C4	H10	121.057
C6	C2	F8	119.530	C6	C3	H9	121.057

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

using model chemistry: B2PLYP/3-21G

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	0.304
2	C	0.304
3	C	-0.228
4	C	-0.228
5	C	-0.228
6	C	-0.228
7	F	-0.306
8	F	-0.306
9	H	0.229
10	H	0.229
11	H	0.229
12	H	0.229

<r²>	259.223
(<r²>)^1/2	16.100

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

using model chemistry: B2PLYP/3-21G

States and conformations

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