CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-572.086808
Energy at 298.15K	-572.097907
HF Energy	-572.086808
Nuclear repulsion energy	745.638047

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	3130	0.00
2	A_g	3139	3121	0.00
3	A_g	3129	3111	0.00
4	A_g	3119	3101	0.00
5	A_g	3109	3091	0.00
6	A_g	1608	1599	0.00
7	A_g	1591	1582	0.00
8	A_g	1486	1477	0.00
9	A_g	1450	1441	0.00
10	A_g	1425	1416	0.00
11	A_g	1382	1374	0.00
12	A_g	1277	1269	0.00
13	A_g	1177	1170	0.00
14	A_g	1134	1127	0.00
15	A_g	1122	1115	0.00
16	A_g	1057	1051	0.00
17	A_g	1015	1009	0.00
18	A_g	985	979	0.00
19	A_g	913	908	0.00
20	A_g	659	655	0.00
21	A_g	601	597	0.00
22	A_g	299	297	0.00
23	A_g	217	216	0.00
24	A_u	983	978	0.38
25	A_u	965	959	0.00
26	A_u	930	924	5.29
27	A_u	835	830	0.01
28	A_u	780	776	38.04
29	A_u	685	681	59.88
30	A_u	541	538	9.42
31	A_u	402	400	0.00
32	A_u	295	293	0.56
33	A_u	62	61	1.24
34	A_u	23	23	0.04
35	B_g	983	977	0.00
36	B_g	965	960	0.00
37	B_g	925	919	0.00
38	B_g	836	831	0.00
39	B_g	761	757	0.00
40	B_g	681	677	0.00
41	B_g	475	472	0.00
42	B_g	406	403	0.00
43	B_g	243	242	0.00
44	B_g	103	103	0.00
45	B_u	3148	3130	13.51
46	B_u	3139	3121	39.99
47	B_u	3129	3111	29.13
48	B_u	3119	3101	15.47
49	B_u	3109	3091	4.85
50	B_u	1606	1596	5.53
51	B_u	1587	1577	3.49
52	B_u	1464	1456	7.26
53	B_u	1436	1428	14.12
54	B_u	1378	1370	5.57
55	B_u	1272	1265	2.10
56	B_u	1232	1225	25.73
57	B_u	1134	1128	0.36
58	B_u	1124	1117	28.86
59	B_u	1062	1056	19.56
60	B_u	1013	1007	14.71
61	B_u	983	977	4.99
62	B_u	819	814	0.80
63	B_u	608	604	0.74
64	B_u	527	524	5.21
65	B_u	514	511	23.50
66	B_u	84	84	1.70

Unscaled Zero Point Vibrational Energy (zpe) 40700.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 40464.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVDZ

A	B	C
0.08992	0.00968	0.00874

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.010	0.636
N2	0.010	-0.636
C3	1.276	1.239
C4	-1.276	-1.239
C5	1.285	2.649
C6	-1.285	-2.649
C7	2.499	0.528
C8	-2.499	-0.528
C9	2.499	3.348
C10	-2.499	-3.348
C11	3.706	1.231
C12	-3.706	-1.231
C13	3.712	2.640
C14	-3.712	-2.640
H15	0.316	3.169
H16	-0.316	-3.169
H17	2.462	-0.569
H18	-2.462	0.569
H19	2.501	4.447
H20	-2.501	-4.447
H21	4.659	0.680
H22	-4.659	-0.680
H23	4.667	3.185
H24	-4.667	-3.185

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
N1		1.2730	1.4197	2.2624	2.3928	3.5240	2.5111	2.7483	3.6938	4.6977	3.7634	4.1413	4.2265	4.9436	2.5537	3.8180	2.7500	2.4529	4.5634	5.6611	4.6691	4.8321	5.3263	6.0245
N2	1.2730		2.2624	1.4197	3.5240	2.3928	2.7483	2.5111	4.6977	3.6938	4.1413	3.7634	4.9436	4.2265	3.8180	2.5537	2.4529	2.7500	5.6611	4.5634	4.8321	4.6691	6.0245	5.3263
C3	1.4197	2.2624		3.5563	1.4105	4.6549	1.4143	4.1680	2.4380	5.9398	2.4305	5.5605	2.8102	6.3181	2.1563	4.6864	2.1621	3.7971	3.4345	6.8257	3.4290	6.2374	3.9102	7.4086
C4	2.2624	1.4197	3.5563		4.6549	1.4105	4.1680	1.4143	5.9398	2.4380	5.5605	2.4305	6.3181	2.8102	4.6864	2.1563	3.7971	2.1621	6.8257	3.4345	6.2374	3.4290	7.4086	3.9102
C5	2.3928	3.5240	1.4105	4.6549		5.8880	2.4436	4.9408	1.4010	7.0903	2.8066	6.3214	2.4272	7.2756	1.0996	6.0343	3.4268	4.2849	2.1709	8.0426	3.9069	6.8125	3.4249	8.3341
C6	3.5240	2.3928	4.6549	1.4105	5.8880		4.9408	2.4436	7.0903	1.4010	6.3214	2.8066	7.2756	2.4272	6.0343	1.0996	4.2849	3.4268	8.0426	2.1709	6.8125	3.9069	8.3341	3.4249
C7	2.5111	2.7483	1.4143	4.1680	2.4436	4.9408		5.1085	2.8191	6.3248	1.3967	6.4499	2.4349	6.9722	3.4264	4.6472	1.0984	4.9609	3.9188	7.0537	2.1654	7.2594	3.4290	8.0712
C8	2.7483	2.5111	4.1680	1.4143	4.9408	2.4436	5.1085		6.3248	2.8191	6.4499	1.3967	6.9722	2.4349	4.6472	3.4264	4.9609	1.0984	7.0537	3.9188	7.2594	2.1654	8.0712	3.4290
C9	3.6938	4.6977	2.4380	5.9398	1.4010	7.0903	2.8191	6.3248		8.3549	2.4371	7.7114	1.4042	8.6268	2.1904	7.0987	3.9170	5.6857	1.0997	9.2604	3.4324	8.2134	2.1744	9.6968
C10	4.6977	3.6938	5.9398	2.4380	7.0903	1.4010	6.3248	2.8191	8.3549		7.7114	2.4371	8.6268	1.4042	7.0987	2.1904	5.6857	3.9170	9.2604	1.0997	8.2134	3.4324	9.6968	2.1744
C11	3.7634	4.1413	2.4305	5.5605	2.8066	6.3214	1.3967	6.4499	2.4371	7.7114		7.8107	1.4093	8.3671	3.9057	5.9613	2.1883	6.2035	3.4351	8.4122	1.1003	8.5809	2.1777	9.4665
C12	4.1413	3.7634	5.5605	2.4305	6.3214	2.8066	6.4499	1.3967	7.7114	2.4371	7.8107		8.3671	1.4093	5.9613	3.9057	6.2035	2.1883	8.4122	3.4351	8.5809	1.1003	9.4665	2.1777
C13	4.2265	4.9436	2.8102	6.3181	2.4272	7.2756	2.4349	6.9722	1.4042	8.6268	1.4093	8.3671		9.1095	3.4370	7.0688	3.4440	6.5115	2.1756	9.4245	2.1767	9.0052	1.1000	10.2047
C14	4.9436	4.2265	6.3181	2.8102	7.2756	2.4272	6.9722	2.4349	8.6268	1.4042	8.3671	1.4093	9.1095		7.0688	3.4370	6.5115	3.4440	9.4245	2.1756	9.0052	2.1767	10.2047	1.1000
H15	2.5537	3.8180	2.1563	4.6864	1.0996	6.0343	3.4264	4.6472	2.1904	7.0987	3.9057	5.9613	3.4370	7.0688		6.3699	4.3107	3.8046	2.5312	8.1206	5.0060	6.2903	4.3514	8.0751
H16	3.8180	2.5537	4.6864	2.1563	6.0343	1.0996	4.6472	3.4264	7.0987	2.1904	5.9613	3.9057	7.0688	3.4370	6.3699		3.8046	4.3107	8.1206	2.5312	6.2903	5.0060	8.0751	4.3514
H17	2.7500	2.4529	2.1621	3.7971	3.4268	4.2849	1.0984	4.9609	3.9170	5.6857	2.1883	6.2035	3.4440	6.5115	4.3107	3.8046		5.0535	5.0167	6.2980	2.5277	7.1217	4.3541	7.5937
H18	2.4529	2.7500	3.7971	2.1621	4.2849	3.4268	4.9609	1.0984	5.6857	3.9170	6.2035	2.1883	6.5115	3.4440	3.8046	4.3107	5.0535		6.2980	5.0167	7.1217	2.5277	7.5937	4.3541
H19	4.5634	5.6611	3.4345	6.8257	2.1709	8.0426	3.9188	7.0537	1.0997	9.2604	3.4351	8.4122	2.1756	9.4245	2.5312	8.1206	5.0167	6.2980		10.2042	4.3416	8.8064	2.5074	10.4704
H20	5.6611	4.5634	6.8257	3.4345	8.0426	2.1709	7.0537	3.9188	9.2604	1.0997	8.4122	3.4351	9.4245	2.1756	8.1206	2.5312	6.2980	5.0167	10.2042		8.8064	4.3416	10.4704	2.5074
H21	4.6691	4.8321	3.4290	6.2374	3.9069	6.8125	2.1654	7.2594	3.4324	8.2134	1.1003	8.5809	2.1767	9.0052	5.0060	6.2903	2.5277	7.1217	4.3416	8.8064		9.4169	2.5048	10.0955
H22	4.8321	4.6691	6.2374	3.4290	6.8125	3.9069	7.2594	2.1654	8.2134	3.4324	8.5809	1.1003	9.0052	2.1767	6.2903	5.0060	7.1217	2.5277	8.8064	4.3416	9.4169		10.0955	2.5048
H23	5.3263	6.0245	3.9102	7.4086	3.4249	8.3341	3.4290	8.0712	2.1744	9.6968	2.1777	9.4665	1.1000	10.2047	4.3514	8.0751	4.3541	7.5937	2.5074	10.4704	2.5048	10.0955		11.3007
H24	6.0245	5.3263	7.4086	3.9102	8.3341	3.4249	8.0712	3.4290	9.6968	2.1744	9.4665	2.1777	10.2047	1.1000	8.0751	4.3514	7.5937	4.3541	10.4704	2.5074	10.0955	2.5048	11.3007

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.212	N1	C3	C5	115.445
N1	C3	C7	124.771	N2	N1	C3	114.212
N2	C4	C6	115.445	N2	C4	C8	124.771
C3	C5	C9	120.262	C3	C5	H15	117.889
C3	C7	C11	119.684	C3	C7	H17	118.195
C4	C6	C10	120.262	C4	C6	H16	117.889
C4	C8	C12	119.684	C4	C8	H18	118.195
C5	C3	C7	119.784	C5	C9	C13	119.826
C5	C9	H19	120.000	C6	C4	C8	119.784
C6	C10	C14	119.826	C6	C10	H20	120.000
C7	C11	C13	120.398	C7	C11	H21	119.801
C8	C12	C14	120.398	C8	C12	H22	119.801
C9	C5	H15	121.850	C9	C13	C11	120.046
C9	C13	H23	120.032	C10	C6	H16	121.850
C10	C14	C12	120.046	C10	C14	H24	120.032
C11	C7	H17	122.121	C11	C13	H23	119.922
C12	C8	H18	122.121	C12	C14	H24	119.922
C13	C9	H19	120.175	C13	C11	H21	119.801
C14	C10	H20	120.175	C14	C12	H22	119.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.155
2	N	-0.155
3	C	0.033
4	C	0.033
5	C	0.047
6	C	0.047
7	C	0.064
8	C	0.064
9	C	0.035
10	C	0.035
11	C	0.031
12	C	0.031
13	C	0.030
14	C	0.030
15	H	-0.023
16	H	-0.023
17	H	-0.019
18	H	-0.019
19	H	-0.015
20	H	-0.015
21	H	-0.013
22	H	-0.013
23	H	-0.015
24	H	-0.015

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-66.936	5.143	0.000
y	5.143	-69.524	0.000
z	0.000	0.000	-85.670

Traceless
	x	y	z
x	10.661	5.143	0.000
y	5.143	6.779	0.000
z	0.000	0.000	-17.440

Polar
3z²-r²	-34.880
x²-y²	2.588
xy	5.143
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	38.231	12.819	0.000
y	12.819	32.677	0.000
z	0.000	0.000	7.703

<r²> (average value of r²) Å²

<r²>	1106.848
(<r²>)^1/2	33.269

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBEPBE/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
	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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)