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	hartrees
Energy at 0K	-430.288136
Energy at 298.15K
HF Energy	-430.288136
Nuclear repulsion energy	341.527304

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	3248	3123	0.00	289.17	0.16	0.27
2	A_g	1702	1637	0.00	5.88	0.63	0.78
3	A_g	1324	1273	0.00	19.33	0.13	0.23
4	A_g	1145	1101	0.00	7.79	0.69	0.82
5	A_g	884	850	0.00	32.09	0.09	0.17
6	A_g	456	438	0.00	4.37	0.47	0.64
7	A_u	970	932	0.00	0.00	0.00	0.00
8	A_u	437	420	0.00	0.00	0.00	0.00
9	B_1g	821	789	0.00	2.92	0.75	0.86
10	B_1u	3233	3108	4.14	0.00	0.00	0.00
11	B_1u	1566	1505	281.82	0.00	0.00	0.00
12	B_1u	1252	1204	146.14	0.00	0.00	0.00
13	B_1u	1024	985	3.29	0.00	0.00	0.00
14	B_1u	756	727	55.87	0.00	0.00	0.00
15	B_2g	952	915	0.00	1.74	0.75	0.86
16	B_2g	727	699	0.00	0.13	0.75	0.86
17	B_2g	389	374	0.00	4.15	0.75	0.86
18	B_2u	3247	3122	0.01	0.00	0.00	0.00
19	B_2u	1461	1404	1.09	0.00	0.00	0.00
20	B_2u	1390	1336	0.53	0.00	0.00	0.00
21	B_2u	1094	1052	15.33	0.00	0.00	0.00
22	B_2u	350	336	3.80	0.00	0.00	0.00
23	B_3g	3235	3111	0.00	130.44	0.75	0.86
24	B_3g	1690	1625	0.00	7.57	0.75	0.86
25	B_3g	1279	1230	0.00	2.31	0.75	0.86
26	B_3g	645	620	0.00	7.74	0.75	0.86
27	B_3g	444	427	0.00	0.08	0.75	0.86
28	B_3u	865	832	74.36	0.00	0.00	0.00
29	B_3u	530	509	14.99	0.00	0.00	0.00
30	B_3u	163	156	1.36	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.714
F8	0.000	-2.714
H9	2.144	1.264
H10	-2.144	1.264
H11	-2.144	-1.264
H12	2.144	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7444	1.3883	1.3883	2.3978	2.3978	1.3416	4.0859	2.1468	2.1468	3.3978	3.3978
C2	2.7444		2.3978	2.3978	1.3883	1.3883	4.0859	1.3416	3.3978	3.3978	2.1468	2.1468
C3	1.3883	2.3978		2.4255	2.7969	1.3927	2.3539	3.6193	1.0905	3.4044	3.8871	2.1700
C4	1.3883	2.3978	2.4255		1.3927	2.7969	2.3539	3.6193	3.4044	1.0905	2.1700	3.8871
C5	2.3978	1.3883	2.7969	1.3927		2.4255	3.6193	2.3539	3.8871	2.1700	1.0905	3.4044
C6	2.3978	1.3883	1.3927	2.7969	2.4255		3.6193	2.3539	2.1700	3.8871	3.4044	1.0905
F7	1.3416	4.0859	2.3539	2.3539	3.6193	3.6193		5.4275	2.5883	2.5883	4.5185	4.5185
F8	4.0859	1.3416	3.6193	3.6193	2.3539	2.3539	5.4275		4.5185	4.5185	2.5883	2.5883
H9	2.1468	3.3978	1.0905	3.4044	3.8871	2.1700	2.5883	4.5185		4.2880	4.9774	2.5274
H10	2.1468	3.3978	3.4044	1.0905	2.1700	3.8871	2.5883	4.5185	4.2880		2.5274	4.9774
H11	3.3978	2.1468	3.8871	2.1700	1.0905	3.4044	4.5185	2.5883	4.9774	2.5274		4.2880
H12	3.3978	2.1468	2.1700	3.8871	3.4044	1.0905	4.5185	2.5883	2.5274	4.9774	4.2880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.131	C1	C3	H9	119.518
C1	C4	C5	119.131	C1	C4	H10	119.518
C2	C5	C4	119.131	C2	C5	H11	119.518
C2	C6	C3	119.131	C2	C6	H12	119.518
C3	C1	C4	121.739	C3	C1	F7	119.131
C3	C6	H12	121.352	C4	C1	F7	119.131
C4	C5	H11	121.352	C5	C2	C6	121.739
C5	C2	F8	119.131	C5	C4	H10	121.352
C6	C2	F8	119.131	C6	C3	H9	121.352

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.148
2	C	0.148
3	C	-0.018
4	C	-0.018
5	C	-0.018
6	C	-0.018
7	F	-0.172
8	F	-0.172
9	H	0.030
10	H	0.030
11	H	0.030
12	H	0.030

<r²>	254.458
(<r²>)^1/2	15.952

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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