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	hartrees
Energy at 0K	-430.600249
Energy at 298.15K
HF Energy	-430.600249
Nuclear repulsion energy	343.545480

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	3244	3107	0.00	264.94	0.15	0.27
2	A_g	1693	1621	0.00	5.93	0.67	0.80
3	A_g	1337	1281	0.00	15.32	0.14	0.25
4	A_g	1155	1106	0.00	9.18	0.69	0.82
5	A_g	882	844	0.00	32.82	0.08	0.15
6	A_g	452	433	0.00	4.00	0.43	0.60
7	A_u	957	916	0.00	0.00	0.00	0.00
8	A_u	433	415	0.00	0.00	0.00	0.00
9	B_1g	831	796	0.00	3.45	0.75	0.86
10	B_1u	3229	3092	6.28	0.00	0.00	0.00
11	B_1u	1570	1504	277.79	0.00	0.00	0.00
12	B_1u	1267	1214	139.32	0.00	0.00	0.00
13	B_1u	1023	980	2.64	0.00	0.00	0.00
14	B_1u	761	729	45.14	0.00	0.00	0.00
15	B_2g	954	914	0.00	1.86	0.75	0.86
16	B_2g	720	689	0.00	0.08	0.75	0.86
17	B_2g	389	373	0.00	3.61	0.75	0.86
18	B_2u	3243	3106	0.91	0.00	0.00	0.00
19	B_2u	1460	1398	0.45	0.00	0.00	0.00
20	B_2u	1364	1306	0.78	0.00	0.00	0.00
21	B_2u	1101	1055	12.21	0.00	0.00	0.00
22	B_2u	350	335	3.77	0.00	0.00	0.00
23	B_3g	3231	3094	0.00	119.42	0.75	0.86
24	B_3g	1678	1607	0.00	5.93	0.75	0.86
25	B_3g	1282	1227	0.00	2.72	0.75	0.86
26	B_3g	641	613	0.00	6.74	0.75	0.86
27	B_3g	441	422	0.00	0.02	0.75	0.86
28	B_3u	865	829	66.14	0.00	0.00	0.00
29	B_3u	530	507	10.51	0.00	0.00	0.00
30	B_3u	163	156	1.26	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.207	0.693
C4	-1.207	0.693
C5	-1.207	-0.693
C6	1.207	-0.693
F7	0.000	2.696
F8	0.000	-2.696
H9	2.131	1.255
H10	-2.131	1.255
H11	-2.131	-1.255
H12	2.131	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7327	1.3822	1.3822	2.3869	2.3869	1.3299	4.0626	2.1335	2.1335	3.3783	3.3783
C2	2.7327		2.3869	2.3869	1.3822	1.3822	4.0626	1.3299	3.3783	3.3783	2.1335	2.1335
C3	1.3822	2.3869		2.4141	2.7835	1.3858	2.3389	3.5976	1.0814	3.3847	3.8646	2.1560
C4	1.3822	2.3869	2.4141		1.3858	2.7835	2.3389	3.5976	3.3847	1.0814	2.1560	3.8646
C5	2.3869	1.3822	2.7835	1.3858		2.4141	3.5976	2.3389	3.8646	2.1560	1.0814	3.3847
C6	2.3869	1.3822	1.3858	2.7835	2.4141		3.5976	2.3389	2.1560	3.8646	3.3847	1.0814
F7	1.3299	4.0626	2.3389	2.3389	3.5976	3.5976		5.3924	2.5721	2.5721	4.4893	4.4893
F8	4.0626	1.3299	3.5976	3.5976	2.3389	2.3389	5.3924		4.4893	4.4893	2.5721	2.5721
H9	2.1335	3.3783	1.0814	3.3847	3.8646	2.1560	2.5721	4.4893		4.2613	4.9459	2.5106
H10	2.1335	3.3783	3.3847	1.0814	2.1560	3.8646	2.5721	4.4893	4.2613		2.5106	4.9459
H11	3.3783	2.1335	3.8646	2.1560	1.0814	3.3847	4.4893	2.5721	4.9459	2.5106		4.2613
H12	3.3783	2.1335	2.1560	3.8646	3.3847	1.0814	4.4893	2.5721	2.5106	4.9459	4.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.159	C1	C3	H9	119.501
C1	C4	C5	119.159	C1	C4	H10	119.501
C2	C5	C4	119.159	C2	C5	H11	119.501
C2	C6	C3	119.159	C2	C6	H12	119.501
C3	C1	C4	121.681	C3	C1	F7	119.159
C3	C6	H12	121.340	C4	C1	F7	119.159
C4	C5	H11	121.340	C5	C2	C6	121.681
C5	C2	F8	119.159	C5	C4	H10	121.340
C6	C2	F8	119.159	C6	C3	H9	121.340

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.327
2	C	0.327
3	C	-0.248
4	C	-0.248
5	C	-0.248
6	C	-0.248
7	F	-0.106
8	F	-0.106
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137

<r²>	251.287
(<r²>)^1/2	15.852

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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