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	hartrees
Energy at 0K	-430.728376
Energy at 298.15K
HF Energy	-430.728376
Nuclear repulsion energy	338.300066

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	3130	3118	0.00	312.60	0.18	0.30
2	A_g	1581	1575	0.00	6.71	0.65	0.79
3	A_g	1214	1210	0.00	18.95	0.11	0.20
4	A_g	1127	1123	0.00	7.36	0.63	0.77
5	A_g	835	832	0.00	33.34	0.09	0.17
6	A_g	442	440	0.00	5.46	0.43	0.60
7	A_u	914	911	0.00	0.00	0.00	0.00
8	A_u	420	419	0.00	0.00	0.00	0.00
9	B_1g	776	773	0.00	1.27	0.75	0.86
10	B_1u	3116	3104	7.98	0.00	0.00	0.00
11	B_1u	1481	1475	203.17	0.00	0.00	0.00
12	B_1u	1176	1172	185.34	0.00	0.00	0.00
13	B_1u	994	990	0.78	0.00	0.00	0.00
14	B_1u	716	713	64.61	0.00	0.00	0.00
15	B_2g	891	887	0.00	1.01	0.75	0.86
16	B_2g	673	671	0.00	0.26	0.75	0.86
17	B_2g	363	362	0.00	3.66	0.75	0.86
18	B_2u	3129	3117	2.87	0.00	0.00	0.00
19	B_2u	1392	1387	0.49	0.00	0.00	0.00
20	B_2u	1306	1301	0.01	0.00	0.00	0.00
21	B_2u	1076	1072	14.43	0.00	0.00	0.00
22	B_2u	333	332	3.97	0.00	0.00	0.00
23	B_3g	3118	3106	0.00	144.26	0.75	0.86
24	B_3g	1583	1577	0.00	6.82	0.75	0.86
25	B_3g	1261	1256	0.00	2.10	0.75	0.86
26	B_3g	629	626	0.00	7.82	0.75	0.86
27	B_3g	432	430	0.00	0.26	0.75	0.86
28	B_3u	814	811	76.25	0.00	0.00	0.00
29	B_3u	499	497	16.35	0.00	0.00	0.00
30	B_3u	154	153	1.44	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.223	0.701
C4	-1.223	0.701
C5	-1.223	-0.701
C6	1.223	-0.701
F7	0.000	2.747
F8	0.000	-2.747
H9	2.153	1.268
H10	-2.153	1.268
H11	-2.153	-1.268
H12	2.153	-1.268

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7550	1.3975	1.3975	2.4120	2.4120	1.3693	4.1243	2.1557	2.1557	3.4109	3.4109
C2	2.7550		2.4120	2.4120	1.3975	1.3975	4.1243	1.3693	3.4109	3.4109	2.1557	2.1557
C3	1.3975	2.4120		2.4462	2.8199	1.4028	2.3832	3.6587	1.0889	3.4233	3.9085	2.1779
C4	1.3975	2.4120	2.4462		1.4028	2.8199	2.3832	3.6587	3.4233	1.0889	2.1779	3.9085
C5	2.4120	1.3975	2.8199	1.4028		2.4462	3.6587	2.3832	3.9085	2.1779	1.0889	3.4233
C6	2.4120	1.3975	1.4028	2.8199	2.4462		3.6587	2.3832	2.1779	3.9085	3.4233	1.0889
F7	1.3693	4.1243	2.3832	2.3832	3.6587	3.6587		5.4935	2.6118	2.6118	4.5557	4.5557
F8	4.1243	1.3693	3.6587	3.6587	2.3832	2.3832	5.4935		4.5557	4.5557	2.6118	2.6118
H9	2.1557	3.4109	1.0889	3.4233	3.9085	2.1779	2.6118	4.5557		4.3059	4.9973	2.5361
H10	2.1557	3.4109	3.4233	1.0889	2.1779	3.9085	2.6118	4.5557	4.3059		2.5361	4.9973
H11	3.4109	2.1557	3.9085	2.1779	1.0889	3.4233	4.5557	2.6118	4.9973	2.5361		4.3059
H12	3.4109	2.1557	2.1779	3.9085	3.4233	1.0889	4.5557	2.6118	2.5361	4.9973	4.3059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.933	C1	C3	H9	119.708
C1	C4	C5	118.933	C1	C4	H10	119.708
C2	C5	C4	118.933	C2	C5	H11	119.708
C2	C6	C3	118.933	C2	C6	H12	119.708
C3	C1	C4	122.135	C3	C1	F7	118.933
C3	C6	H12	121.359	C4	C1	F7	118.933
C4	C5	H11	121.359	C5	C2	C6	122.135
C5	C2	F8	118.933	C5	C4	H10	121.359
C6	C2	F8	118.933	C6	C3	H9	121.359

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

using model chemistry: BLYP/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	0.215
2	C	0.215
3	C	-0.108
4	C	-0.108
5	C	-0.108
6	C	-0.108
7	F	-0.214
8	F	-0.214
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108

<r²>	259.428
(<r²>)^1/2	16.107

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

using model chemistry: BLYP/6-311G**

States and conformations

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