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	hartrees
Energy at 0K	-430.588908
Energy at 298.15K
HF Energy	-430.125571
Nuclear repulsion energy	341.919127

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	3237	3237	0.00	288.57	0.14	0.25
2	A_g	1655	1655	0.00	4.67	0.71	0.83
3	A_g	1278	1278	0.00	25.44	0.07	0.13
4	A_g	1166	1166	0.00	7.11	0.62	0.77
5	A_g	868	868	0.00	36.80	0.06	0.11
6	A_g	457	457	0.00	5.39	0.38	0.56
7	A_u	963	963	0.00	0.00	0.00	0.00
8	A_u	437	437	0.00	0.00	0.00	0.00
9	B_1g	818	818	0.00	0.02	0.75	0.86
10	B_1u	3223	3223	3.56	0.00	0.45	0.62
11	B_1u	1548	1548	241.23	0.00	0.00	0.00
12	B_1u	1236	1236	194.42	0.00	0.00	0.00
13	B_1u	1031	1031	1.68	0.00	0.00	0.00
14	B_1u	751	751	61.71	0.00	0.00	0.00
15	B_2g	931	931	0.00	0.06	0.75	0.86
16	B_2g	696	696	0.00	0.61	0.75	0.86
17	B_2g	377	377	0.00	2.99	0.75	0.86
18	B_2u	3236	3236	0.17	0.00	0.34	0.51
19	B_2u	1448	1448	0.47	0.00	0.72	0.84
20	B_2u	1355	1355	0.13	0.00	0.54	0.70
21	B_2u	1110	1110	12.01	0.00	0.66	0.79
22	B_2u	349	349	4.29	0.00	0.00	0.00
23	B_3g	3225	3225	0.00	114.41	0.75	0.86
24	B_3g	1658	1658	0.00	8.23	0.75	0.86
25	B_3g	1310	1310	0.00	1.39	0.75	0.86
26	B_3g	648	648	0.00	6.57	0.75	0.86
27	B_3g	448	448	0.00	0.07	0.75	0.86
28	B_3u	857	857	76.59	0.00	0.00	0.00
29	B_3u	520	520	18.72	0.00	0.00	0.00
30	B_3u	160	160	1.53	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
F7	0.000	2.713
F8	0.000	-2.713
H9	2.134	1.256
H10	-2.134	1.256
H11	-2.134	-1.256
H12	2.134	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7289	1.3845	1.3845	2.3903	2.3903	1.3488	4.0778	2.1371	2.1371	3.3800	3.3800
C2	2.7289		2.3903	2.3903	1.3845	1.3845	4.0778	1.3488	3.3800	3.3800	2.1371	2.1371
C3	1.3845	2.3903		2.4244	2.7953	1.3914	2.3538	3.6181	1.0793	3.3933	3.8743	2.1589
C4	1.3845	2.3903	2.4244		1.3914	2.7953	2.3538	3.6181	3.3933	1.0793	2.1589	3.8743
C5	2.3903	1.3845	2.7953	1.3914		2.4244	3.6181	2.3538	3.8743	2.1589	1.0793	3.3933
C6	2.3903	1.3845	1.3914	2.7953	2.4244		3.6181	2.3538	2.1589	3.8743	3.3933	1.0793
F7	1.3488	4.0778	2.3538	2.3538	3.6181	3.6181		5.4266	2.5842	2.5842	4.5071	4.5071
F8	4.0778	1.3488	3.6181	3.6181	2.3538	2.3538	5.4266		4.5071	4.5071	2.5842	2.5842
H9	2.1371	3.3800	1.0793	3.3933	3.8743	2.1589	2.5842	4.5071		4.2688	4.9534	2.5128
H10	2.1371	3.3800	3.3933	1.0793	2.1589	3.8743	2.5842	4.5071	4.2688		2.5128	4.9534
H11	3.3800	2.1371	3.8743	2.1589	1.0793	3.3933	4.5071	2.5842	4.9534	2.5128		4.2688
H12	3.3800	2.1371	2.1589	3.8743	3.3933	1.0793	4.5071	2.5842	2.5128	4.9534	4.2688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.886	C1	C3	H9	119.814
C1	C4	C5	118.886	C1	C4	H10	119.814
C2	C5	C4	118.886	C2	C5	H11	119.814
C2	C6	C3	118.886	C2	C6	H12	119.814
C3	C1	C4	122.228	C3	C1	F7	118.886
C3	C6	H12	121.300	C4	C1	F7	118.886
C4	C5	H11	121.300	C5	C2	C6	122.228
C5	C2	F8	118.886	C5	C4	H10	121.300
C6	C2	F8	118.886	C6	C3	H9	121.300

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

using model chemistry: B2PLYP/Def2TZVPP

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	0.239
2	C	0.239
3	C	-0.137
4	C	-0.137
5	C	-0.137
6	C	-0.137
7	F	-0.213
8	F	-0.213
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	254.610
(<r²>)^1/2	15.957

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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