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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Atomic number questionable - set to 1
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-66.049276
Energy at 298.15K	-66.053309
HF Energy	-66.049276
Nuclear repulsion energy	158.798231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3135	0.00
2	A_g	1607	1556	0.00
3	A_g	1200	1162	0.00
4	A_g	1085	1051	0.00
5	A_g	722	699	0.00
6	A_g	312	302	0.00
7	A_u	1016	984	0.00
8	A_u	420	407	0.00
9	B_1g	867	839	0.00
10	B_1u	3211	3110	1.37
11	B_1u	1492	1445	109.30
12	B_1u	1088	1054	69.75
13	B_1u	996	965	127.02
14	B_1u	505	489	42.23
15	B_2g	992	961	0.00
16	B_2g	681	659	0.00
17	B_2g	291	282	0.00
18	B_2u	3233	3131	4.54
19	B_2u	1407	1363	6.17
20	B_2u	1360	1317	1.09
21	B_2u	1122	1086	6.24
22	B_2u	205	198	1.79
23	B_3g	3211	3110	0.00
24	B_3g	1623	1572	0.00
25	B_3g	1320	1278	0.00
26	B_3g	623	603	0.00
27	B_3g	334	323	0.00
28	B_3u	871	843	95.03
29	B_3u	491	475	37.17
30	B_3u	100	97	0.83

Atom	y (Å)	z (Å)
C1	0.000	1.397
C2	0.000	-1.397
C3	1.243	0.712
C4	-1.243	0.712
C5	-1.243	-0.712
C6	1.243	-0.712
Cl7	0.000	3.231
Cl8	0.000	-3.231
H9	2.182	1.264
H10	-2.182	1.264
H11	-2.182	-1.264
H12	2.182	-1.264

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7931	1.4192	1.4192	2.4473	2.4473	1.8342	4.6273	2.1862	2.1862	3.4414	3.4414
C2	2.7931		2.4473	2.4473	1.4192	1.4192	4.6273	1.8342	3.4414	3.4414	2.1862	2.1862
C3	1.4192	2.4473		2.4859	2.8645	1.4232	2.8091	4.1337	1.0899	3.4695	3.9543	2.1879
C4	1.4192	2.4473	2.4859		1.4232	2.8645	2.8091	4.1337	3.4695	1.0899	2.1879	3.9543
C5	2.4473	1.4192	2.8645	1.4232		2.4859	4.1337	2.8091	3.9543	2.1879	1.0899	3.4695
C6	2.4473	1.4192	1.4232	2.8645	2.4859		4.1337	2.8091	2.1879	3.9543	3.4695	1.0899
Cl7	1.8342	4.6273	2.8091	2.8091	4.1337	4.1337		6.4615	2.9374	2.9374	4.9969	4.9969
Cl8	4.6273	1.8342	4.1337	4.1337	2.8091	2.8091	6.4615		4.9969	4.9969	2.9374	2.9374
H9	2.1862	3.4414	1.0899	3.4695	3.9543	2.1879	2.9374	4.9969		4.3644	5.0442	2.5290
H10	2.1862	3.4414	3.4695	1.0899	2.1879	3.9543	2.9374	4.9969	4.3644		2.5290	5.0442
H11	3.4414	2.1862	3.9543	2.1879	1.0899	3.4695	4.9969	2.9374	5.0442	2.5290		4.3644
H12	3.4414	2.1862	2.1879	3.9543	3.4695	1.0899	4.9969	2.9374	2.5290	5.0442	4.3644

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

using model chemistry: B3LYP/CEP-31G

States and conformations

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.857	C1	C3	H9	120.659
C1	C4	C5	118.857	C1	C4	H10	120.659
C2	C5	C4	118.857	C2	C5	H11	120.659
C2	C6	C3	118.857	C2	C6	H12	120.659
C3	C1	C4	122.287	C3	C1	Cl7	118.857
C3	C6	H12	120.484	C4	C1	Cl7	118.857
C4	C5	H11	120.484	C5	C2	C6	122.287
C5	C2	Cl8	118.857	C5	C4	H10	120.484
C6	C2	Cl8	118.857	C6	C3	H9	120.484

Number	Element	Mulliken
1	C	-0.431
2	C	-0.431
3	C	-0.108
4	C	-0.108
5	C	-0.108
6	C	-0.108
7	Cl	0.013
8	Cl	0.013
9	H	0.317
10	H	0.317
11	H	0.317
12	H	0.317

<r²>	257.732
(<r²>)^1/2	16.054