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	hartrees
Energy at 0K	-430.608339
Energy at 298.15K
HF Energy	-430.608339
Nuclear repulsion energy	342.937663

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	3243	3243	0.00	261.11	0.16	0.27
2	A_g	1693	1693	0.00	5.96	0.67	0.80
3	A_g	1331	1331	0.00	15.77	0.14	0.25
4	A_g	1169	1169	0.00	8.78	0.69	0.82
5	A_g	884	884	0.00	32.73	0.08	0.15
6	A_g	460	460	0.00	4.27	0.42	0.59
7	A_u	971	971	0.00	0.00	0.00	0.00
8	A_u	438	438	0.00	0.00	0.00	0.00
9	B_1g	841	841	0.00	3.08	0.75	0.86
10	B_1u	3227	3227	6.35	0.00	0.00	0.00
11	B_1u	1570	1570	272.87	0.00	0.00	0.00
12	B_1u	1273	1273	143.43	0.00	0.00	0.00
13	B_1u	1030	1030	1.86	0.00	0.00	0.00
14	B_1u	764	764	48.28	0.00	0.00	0.00
15	B_2g	965	965	0.00	1.64	0.75	0.86
16	B_2g	727	727	0.00	0.08	0.75	0.86
17	B_2g	392	392	0.00	3.74	0.75	0.86
18	B_2u	3241	3241	1.25	0.00	0.16	0.27
19	B_2u	1460	1460	0.34	0.00	0.00	0.00
20	B_2u	1325	1325	1.35	0.00	0.14	0.24
21	B_2u	1114	1114	13.20	0.00	0.00	0.00
22	B_2u	356	356	3.55	0.00	0.00	0.00
23	B_3g	3229	3229	0.00	117.74	0.75	0.86
24	B_3g	1677	1677	0.00	6.33	0.75	0.86
25	B_3g	1295	1295	0.00	2.52	0.75	0.86
26	B_3g	652	652	0.00	6.53	0.75	0.86
27	B_3g	454	454	0.00	0.05	0.75	0.86
28	B_3u	874	874	71.13	0.00	0.00	0.00
29	B_3u	535	535	11.39	0.00	0.00	0.00
30	B_3u	164	164	1.27	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.209	0.694
C4	-1.209	0.694
C5	-1.209	-0.694
C6	1.209	-0.694
F7	0.000	2.701
F8	0.000	-2.701
H9	2.136	1.256
H10	-2.136	1.256
H11	-2.136	-1.256
H12	2.136	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7386	1.3850	1.3850	2.3919	2.3919	1.3312	4.0699	2.1386	2.1386	3.3840	3.3840
C2	2.7386		2.3919	2.3919	1.3850	1.3850	4.0699	1.3312	3.3840	3.3840	2.1386	2.1386
C3	1.3850	2.3919		2.4188	2.7891	1.3886	2.3426	3.6038	1.0830	3.3917	3.8718	2.1587
C4	1.3850	2.3919	2.4188		1.3886	2.7891	2.3426	3.6038	3.3917	1.0830	2.1587	3.8718
C5	2.3919	1.3850	2.7891	1.3886		2.4188	3.6038	2.3426	3.8718	2.1587	1.0830	3.3917
C6	2.3919	1.3850	1.3886	2.7891	2.4188		3.6038	2.3426	2.1587	3.8718	3.3917	1.0830
F7	1.3312	4.0699	2.3426	2.3426	3.6038	3.6038		5.4011	2.5784	2.5784	4.4958	4.4958
F8	4.0699	1.3312	3.6038	3.6038	2.3426	2.3426	5.4011		4.4958	4.4958	2.5784	2.5784
H9	2.1386	3.3840	1.0830	3.3917	3.8718	2.1587	2.5784	4.4958		4.2711	4.9547	2.5114
H10	2.1386	3.3840	3.3917	1.0830	2.1587	3.8718	2.5784	4.4958	4.2711		2.5114	4.9547
H11	3.3840	2.1386	3.8718	2.1587	1.0830	3.3917	4.4958	2.5784	4.9547	2.5114		4.2711
H12	3.3840	2.1386	2.1587	3.8718	3.3917	1.0830	4.4958	2.5784	2.5114	4.9547	4.2711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.168	C1	C3	H9	119.608
C1	C4	C5	119.168	C1	C4	H10	119.608
C2	C5	C4	119.168	C2	C5	H11	119.608
C2	C6	C3	119.168	C2	C6	H12	119.608
C3	C1	C4	121.664	C3	C1	F7	119.168
C3	C6	H12	121.224	C4	C1	F7	119.168
C4	C5	H11	121.224	C5	C2	C6	121.664
C5	C2	F8	119.168	C5	C4	H10	121.224
C6	C2	F8	119.168	C6	C3	H9	121.224

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

using model chemistry: wB97X-D/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	0.325
2	C	0.325
3	C	-0.265
4	C	-0.265
5	C	-0.265
6	C	-0.265
7	F	-0.104
8	F	-0.104
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155

<r²>	252.129
(<r²>)^1/2	15.879

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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