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	hartrees
Energy at 0K	-430.881718
Energy at 298.15K
HF Energy	-430.881718
Nuclear repulsion energy	341.504403

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	3215	3097	0.00	290.63	0.15	0.26
2	A_g	1648	1588	0.00	5.95	0.71	0.83
3	A_g	1265	1219	0.00	24.40	0.07	0.12
4	A_g	1166	1124	0.00	7.00	0.59	0.74
5	A_g	868	836	0.00	35.82	0.07	0.12
6	A_g	459	442	0.00	5.77	0.43	0.60
7	A_u	930	896	0.00	0.00	0.00	0.00
8	A_u	425	410	0.00	0.00	0.00	0.00
9	B_1g	804	774	0.00	0.01	0.75	0.86
10	B_1u	3202	3084	3.85	0.00	0.00	0.00
11	B_1u	1541	1485	241.90	0.00	0.00	0.00
12	B_1u	1225	1181	206.11	0.00	0.00	0.00
13	B_1u	1031	993	1.89	0.00	0.00	0.00
14	B_1u	747	719	69.81	0.00	0.00	0.00
15	B_2g	874	842	0.00	0.16	0.75	0.86
16	B_2g	586	565	0.00	1.62	0.75	0.86
17	B_2g	349	336	0.00	2.14	0.75	0.86
18	B_2u	3214	3096	0.16	0.00	0.00	0.00
19	B_2u	1446	1393	0.80	0.00	0.00	0.00
20	B_2u	1327	1279	0.00	0.00	0.00	0.00
21	B_2u	1113	1072	12.74	0.00	0.00	0.00
22	B_2u	350	337	4.90	0.00	0.00	0.00
23	B_3g	3203	3086	0.00	117.50	0.75	0.86
24	B_3g	1649	1589	0.00	9.33	0.75	0.86
25	B_3g	1311	1263	0.00	1.22	0.75	0.86
26	B_3g	651	627	0.00	7.70	0.75	0.86
27	B_3g	453	436	0.00	0.10	0.75	0.86
28	B_3u	840	809	82.62	0.00	0.00	0.00
29	B_3u	513	495	17.65	0.00	0.00	0.00
30	B_3u	158	152	1.87	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.718
F8	0.000	-2.718
H9	2.137	1.257
H10	-2.137	1.257
H11	-2.137	-1.257
H12	2.137	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7288	1.3849	1.3849	2.3905	2.3905	1.3538	4.0825	2.1398	2.1398	3.3824	3.3824
C2	2.7288		2.3905	2.3905	1.3849	1.3849	4.0825	1.3538	3.3824	3.3824	2.1398	2.1398
C3	1.3849	2.3905		2.4255	2.7963	1.3914	2.3582	3.6229	1.0816	3.3966	3.8776	2.1608
C4	1.3849	2.3905	2.4255		1.3914	2.7963	2.3582	3.6229	3.3966	1.0816	2.1608	3.8776
C5	2.3905	1.3849	2.7963	1.3914		2.4255	3.6229	2.3582	3.8776	2.1608	1.0816	3.3966
C6	2.3905	1.3849	1.3914	2.7963	2.4255		3.6229	2.3582	2.1608	3.8776	3.3966	1.0816
F7	1.3538	4.0825	2.3582	2.3582	3.6229	3.6229		5.4363	2.5887	2.5887	4.5135	4.5135
F8	4.0825	1.3538	3.6229	3.6229	2.3582	2.3582	5.4363		4.5135	4.5135	2.5887	2.5887
H9	2.1398	3.3824	1.0816	3.3966	3.8776	2.1608	2.5887	4.5135		4.2743	4.9591	2.5147
H10	2.1398	3.3824	3.3966	1.0816	2.1608	3.8776	2.5887	4.5135	4.2743		2.5147	4.9591
H11	3.3824	2.1398	3.8776	2.1608	1.0816	3.3966	4.5135	2.5887	4.9591	2.5147		4.2743
H12	3.3824	2.1398	2.1608	3.8776	3.3966	1.0816	4.5135	2.5887	2.5147	4.9591	4.2743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.871	C1	C3	H9	119.845
C1	C4	C5	118.871	C1	C4	H10	119.845
C2	C5	C4	118.871	C2	C5	H11	119.845
C2	C6	C3	118.871	C2	C6	H12	119.845
C3	C1	C4	122.257	C3	C1	F7	118.871
C3	C6	H12	121.283	C4	C1	F7	118.871
C4	C5	H11	121.283	C5	C2	C6	122.257
C5	C2	F8	118.871	C5	C4	H10	121.283
C6	C2	F8	118.871	C6	C3	H9	121.283

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

using model chemistry: B3LYPultrafine/TZVP

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	0.225
2	C	0.225
3	C	-0.158
4	C	-0.158
5	C	-0.158
6	C	-0.158
7	F	-0.197
8	F	-0.197
9	H	0.144
10	H	0.144
11	H	0.144
12	H	0.144

<r²>	255.340
(<r²>)^1/2	15.979

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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