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	hartrees
Energy at 0K	-430.620657
Energy at 298.15K
HF Energy	-430.620657
Nuclear repulsion energy	341.999652

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	3260	3102	0.00	270.48	0.15	0.27
2	A_g	1702	1620	0.00	6.77	0.69	0.81
3	A_g	1332	1267	0.00	15.13	0.17	0.28
4	A_g	1167	1110	0.00	8.84	0.69	0.82
5	A_g	887	844	0.00	32.35	0.10	0.17
6	A_g	458	435	0.00	4.35	0.47	0.64
7	A_u	960	914	0.00	0.00	0.00	0.00
8	A_u	436	415	0.00	0.00	0.00	0.00
9	B_1g	819	779	0.00	4.68	0.75	0.86
10	B_1u	3245	3088	5.24	0.00	0.00	0.00
11	B_1u	1578	1501	269.63	0.00	0.00	0.00
12	B_1u	1271	1210	146.99	0.00	0.00	0.00
13	B_1u	1033	983	2.64	0.00	0.00	0.00
14	B_1u	759	723	48.99	0.00	0.00	0.00
15	B_2g	935	889	0.00	2.64	0.75	0.86
16	B_2g	697	663	0.00	0.18	0.75	0.86
17	B_2g	385	367	0.00	4.16	0.75	0.86
18	B_2u	3259	3101	0.63	0.00	0.00	0.00
19	B_2u	1469	1398	0.79	0.00	0.00	0.00
20	B_2u	1376	1310	0.62	0.00	0.00	0.00
21	B_2u	1114	1060	13.47	0.00	0.00	0.00
22	B_2u	351	334	3.91	0.00	0.00	0.00
23	B_3g	3248	3090	0.00	124.20	0.75	0.86
24	B_3g	1688	1606	0.00	7.44	0.75	0.86
25	B_3g	1303	1240	0.00	2.17	0.75	0.86
26	B_3g	649	617	0.00	7.51	0.75	0.86
27	B_3g	447	426	0.00	0.08	0.75	0.86
28	B_3u	851	809	84.64	0.00	0.00	0.00
29	B_3u	522	496	10.64	0.00	0.00	0.00
30	B_3u	163	155	1.40	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.213	0.695
C4	-1.213	0.695
C5	-1.213	-0.695
C6	1.213	-0.695
F7	0.000	2.710
F8	0.000	-2.710
H9	2.138	1.259
H10	-2.138	1.259
H11	-2.138	-1.259
H12	2.138	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7366	1.3869	1.3869	2.3937	2.3937	1.3416	4.0782	2.1403	2.1403	3.3871	3.3871
C2	2.7366		2.3937	2.3937	1.3869	1.3869	4.0782	1.3416	3.3871	3.3871	2.1403	2.1403
C3	1.3869	2.3937		2.4255	2.7959	1.3908	2.3514	3.6148	1.0830	3.3973	3.8787	2.1622
C4	1.3869	2.3937	2.4255		1.3908	2.7959	2.3514	3.6148	3.3973	1.0830	2.1622	3.8787
C5	2.3937	1.3869	2.7959	1.3908		2.4255	3.6148	2.3514	3.8787	2.1622	1.0830	3.3973
C6	2.3937	1.3869	1.3908	2.7959	2.4255		3.6148	2.3514	2.1622	3.8787	3.3973	1.0830
F7	1.3416	4.0782	2.3514	2.3514	3.6148	3.6148		5.4198	2.5834	2.5834	4.5080	4.5080
F8	4.0782	1.3416	3.6148	3.6148	2.3514	2.3514	5.4198		4.5080	4.5080	2.5834	2.5834
H9	2.1403	3.3871	1.0830	3.3973	3.8787	2.1622	2.5834	4.5080		4.2751	4.9615	2.5181
H10	2.1403	3.3871	3.3973	1.0830	2.1622	3.8787	2.5834	4.5080	4.2751		2.5181	4.9615
H11	3.3871	2.1403	3.8787	2.1622	1.0830	3.3973	4.5080	2.5834	4.9615	2.5181		4.2751
H12	3.3871	2.1403	2.1622	3.8787	3.3973	1.0830	4.5080	2.5834	2.5181	4.9615	4.2751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.025	C1	C3	H9	119.614
C1	C4	C5	119.025	C1	C4	H10	119.614
C2	C5	C4	119.025	C2	C5	H11	119.614
C2	C6	C3	119.025	C2	C6	H12	119.614
C3	C1	C4	121.951	C3	C1	F7	119.025
C3	C6	H12	121.361	C4	C1	F7	119.025
C4	C5	H11	121.361	C5	C2	C6	121.951
C5	C2	F8	119.025	C5	C4	H10	121.361
C6	C2	F8	119.025	C6	C3	H9	121.361

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

using model chemistry: mPW1PW91/6-31G**

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	0.361
2	C	0.361
3	C	-0.184
4	C	-0.184
5	C	-0.184
6	C	-0.184
7	F	-0.301
8	F	-0.301
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	253.362
(<r²>)^1/2	15.917

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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