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	hartrees
Energy at 0K	-430.574808
Energy at 298.15K
HF Energy	-430.574808
Nuclear repulsion energy	339.690340

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	3159	3159	0.00	300.02	0.18	0.30
2	A_g	1616	1616	0.00	6.45	0.64	0.78
3	A_g	1241	1241	0.00	19.35	0.12	0.21
4	A_g	1144	1144	0.00	6.43	0.62	0.77
5	A_g	847	847	0.00	32.81	0.09	0.17
6	A_g	447	447	0.00	5.34	0.45	0.62
7	A_u	907	907	0.00	0.00	0.00	0.00
8	A_u	422	422	0.00	0.00	0.00	0.00
9	B_1g	775	775	0.00	0.85	0.75	0.86
10	B_1u	3143	3143	14.35	0.00	0.00	0.00
11	B_1u	1508	1508	224.98	0.00	0.00	0.00
12	B_1u	1198	1198	193.61	0.00	0.00	0.00
13	B_1u	1007	1007	1.36	0.00	0.00	0.00
14	B_1u	728	728	66.17	0.00	0.00	0.00
15	B_2g	891	891	0.00	0.87	0.75	0.86
16	B_2g	679	679	0.00	0.30	0.75	0.86
17	B_2g	368	368	0.00	3.78	0.75	0.86
18	B_2u	3157	3157	10.77	0.00	0.00	0.00
19	B_2u	1417	1417	0.71	0.00	0.00	0.00
20	B_2u	1338	1338	0.01	0.00	0.00	0.00
21	B_2u	1092	1092	14.29	0.00	0.00	0.00
22	B_2u	340	340	4.07	0.00	0.00	0.00
23	B_3g	3145	3145	0.00	137.86	0.75	0.86
24	B_3g	1611	1611	0.00	6.72	0.75	0.86
25	B_3g	1278	1278	0.00	1.74	0.75	0.86
26	B_3g	635	635	0.00	7.80	0.75	0.86
27	B_3g	440	440	0.00	0.18	0.75	0.86
28	B_3u	817	817	86.25	0.00	0.00	0.00
29	B_3u	501	501	17.76	0.00	0.00	0.00
30	B_3u	155	155	1.28	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.375
C2	0.000	-1.375
C3	1.219	0.699
C4	-1.219	0.699
C5	-1.219	-0.699
C6	1.219	-0.699
F7	0.000	2.733
F8	0.000	-2.733
H9	2.149	1.262
H10	-2.149	1.262
H11	-2.149	-1.262
H12	2.149	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7506	1.3937	1.3937	2.4058	2.4058	1.3578	4.1084	2.1518	2.1518	3.4021	3.4021
C2	2.7506		2.4058	2.4058	1.3937	1.3937	4.1084	1.3578	3.4021	3.4021	2.1518	2.1518
C3	1.3937	2.4058		2.4372	2.8098	1.3981	2.3711	3.6421	1.0874	3.4142	3.8970	2.1708
C4	1.3937	2.4058	2.4372		1.3981	2.8098	2.3711	3.6421	3.4142	1.0874	2.1708	3.8970
C5	2.4058	1.3937	2.8098	1.3981		2.4372	3.6421	2.3711	3.8970	2.1708	1.0874	3.4142
C6	2.4058	1.3937	1.3981	2.8098	2.4372		3.6421	2.3711	2.1708	3.8970	3.4142	1.0874
F7	1.3578	4.1084	2.3711	2.3711	3.6421	3.6421		5.4662	2.6039	2.6039	4.5366	4.5366
F8	4.1084	1.3578	3.6421	3.6421	2.3711	2.3711	5.4662		4.5366	4.5366	2.6039	2.6039
H9	2.1518	3.4021	1.0874	3.4142	3.8970	2.1708	2.6039	4.5366		4.2976	4.9843	2.5247
H10	2.1518	3.4021	3.4142	1.0874	2.1708	3.8970	2.6039	4.5366	4.2976		2.5247	4.9843
H11	3.4021	2.1518	3.8970	2.1708	1.0874	3.4142	4.5366	2.6039	4.9843	2.5247		4.2976
H12	3.4021	2.1518	2.1708	3.8970	3.4142	1.0874	4.5366	2.6039	2.5247	4.9843	4.2976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.027	C1	C3	H9	119.775
C1	C4	C5	119.027	C1	C4	H10	119.775
C2	C5	C4	119.027	C2	C5	H11	119.775
C2	C6	C3	119.027	C2	C6	H12	119.775
C3	C1	C4	121.947	C3	C1	F7	119.027
C3	C6	H12	121.199	C4	C1	F7	119.027
C4	C5	H11	121.199	C5	C2	C6	121.947
C5	C2	F8	119.027	C5	C4	H10	121.199
C6	C2	F8	119.027	C6	C3	H9	121.199

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

using model chemistry: B97D3/6-311G*

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	0.324
2	C	0.324
3	C	-0.251
4	C	-0.251
5	C	-0.251
6	C	-0.251
7	F	-0.229
8	F	-0.229
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204

<r²>	257.205
(<r²>)^1/2	16.038

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

using model chemistry: B97D3/6-311G*

States and conformations

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