CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-571.935279
Energy at 298.15K	-571.947018
HF Energy	-571.935279
Nuclear repulsion energy	749.049004

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3123	0.00
2	A_g	3260	3116	0.00
3	A_g	3247	3104	0.00
4	A_g	3235	3093	0.00
5	A_g	3223	3081	0.00
6	A_g	1685	1611	0.00
7	A_g	1670	1597	0.00
8	A_g	1552	1484	0.00
9	A_g	1539	1471	0.00
10	A_g	1508	1442	0.00
11	A_g	1418	1356	0.00
12	A_g	1378	1317	0.00
13	A_g	1243	1189	0.00
14	A_g	1223	1169	0.00
15	A_g	1200	1147	0.00
16	A_g	1124	1075	0.00
17	A_g	1067	1020	0.00
18	A_g	1045	999	0.00
19	A_g	952	910	0.00
20	A_g	702	671	0.00
21	A_g	645	617	0.00
22	A_g	312	298	0.00
23	A_g	223	213	0.00
24	A_u	1056	1010	1.63
25	A_u	1032	987	0.12
26	A_u	991	947	12.88
27	A_u	893	854	0.00
28	A_u	826	790	81.04
29	A_u	728	696	100.11
30	A_u	574	548	14.25
31	A_u	430	411	0.01
32	A_u	316	302	1.14
33	A_u	66	63	1.72
34	A_u	33	32	0.06
35	B_g	1055	1009	0.00
36	B_g	1033	987	0.00
37	B_g	986	942	0.00
38	B_g	894	855	0.00
39	B_g	806	771	0.00
40	B_g	723	691	0.00
41	B_g	507	485	0.00
42	B_g	434	415	0.00
43	B_g	278	266	0.00
44	B_g	124	119	0.00
45	B_u	3267	3123	17.33
46	B_u	3260	3116	29.34
47	B_u	3247	3104	46.52
48	B_u	3235	3093	22.05
49	B_u	3223	3081	1.59
50	B_u	1686	1611	4.59
51	B_u	1666	1593	5.76
52	B_u	1555	1487	14.84
53	B_u	1521	1454	17.49
54	B_u	1415	1352	9.42
55	B_u	1373	1313	1.37
56	B_u	1296	1239	33.92
57	B_u	1223	1169	0.51
58	B_u	1211	1157	38.31
59	B_u	1127	1078	15.48
60	B_u	1066	1019	16.15
61	B_u	1044	998	2.34
62	B_u	858	820	0.59
63	B_u	651	622	0.65
64	B_u	560	536	6.18
65	B_u	540	516	26.20
66	B_u	83	79	1.93

Unscaled Zero Point Vibrational Energy (zpe) 42807.5 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 40919.7 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 PBE1PBE/6-31G

A	B	C
0.09111	0.00972	0.00878

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.000	0.635
N2	-0.000	-0.635
C3	1.279	1.248
C4	-1.279	-1.248
C5	1.277	2.647
C6	-1.277	-2.647
C7	2.491	0.542
C8	-2.491	-0.542
C9	2.483	3.345
C10	-2.483	-3.345
C11	3.691	1.243
C12	-3.691	-1.243
C13	3.691	2.644
C14	-3.691	-2.644
H15	0.320	3.158
H16	-0.320	-3.158
H17	2.461	-0.541
H18	-2.461	0.541
H19	2.483	4.429
H20	-2.483	-4.429
H21	4.632	0.703
H22	-4.632	-0.703
H23	4.632	3.185
H24	-4.632	-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		1.2702	1.4180	2.2769	2.3829	3.5221	2.4922	2.7554	3.6751	4.6912	3.7404	4.1419	4.2019	4.9376	2.5427	3.8062	2.7274	2.4634	4.5341	5.6405	4.6322	4.8220	5.2869	6.0042
N2	1.2702		2.2769	1.4180	3.5221	2.3829	2.7554	2.4922	4.6912	3.6751	4.1419	3.7404	4.9376	4.2019	3.8062	2.5427	2.4634	2.7274	5.6405	4.5341	4.8220	4.6322	6.0042	5.2869
C3	1.4180	2.2769		3.5745	1.3988	4.6592	1.4028	4.1735	2.4177	5.9372	2.4120	5.5597	2.7867	6.3128	2.1365	4.6872	2.1447	3.8064	3.4012	6.8108	3.3972	6.2250	3.8719	7.3886
C4	2.2769	1.4180	3.5745		4.6592	1.3988	4.1735	1.4028	5.9372	2.4177	5.5597	2.4120	6.3128	2.7867	4.6872	2.1365	3.8064	2.1447	6.8108	3.4012	6.2250	3.3972	7.3886	3.8719
C5	2.3829	3.5221	1.3988	4.6592		5.8782	2.4302	4.9363	1.3934	7.0741	2.7926	6.3100	2.4140	7.2579	1.0843	6.0205	3.4012	4.2905	2.1517	8.0133	3.8778	6.7928	3.3977	8.3022
C6	3.5221	2.3829	4.6592	1.3988	5.8782		4.9363	2.4302	7.0741	1.3934	6.3100	2.7926	7.2579	2.4140	6.0205	1.0843	4.2905	3.4012	8.0133	2.1517	6.7928	3.8778	8.3022	3.3977
C7	2.4922	2.7554	1.4028	4.1735	2.4302	4.9363		5.0984	2.8029	6.3125	1.3900	6.4346	2.4205	6.9546	3.3990	4.6465	1.0836	4.9521	3.8877	7.0321	2.1473	7.2311	3.4013	8.0388
C8	2.7554	2.4922	4.1735	1.4028	4.9363	2.4302	5.0984		6.3125	2.8029	6.4346	1.3900	6.9546	2.4205	4.6465	3.3990	4.9521	1.0836	7.0321	3.8877	7.2311	2.1473	8.0388	3.4013
C9	3.6751	4.6912	2.4177	5.9372	1.3934	7.0741	2.8029	6.3125		8.3316	2.4240	7.6923	1.3965	8.6015	2.1709	7.0810	3.8861	5.6838	1.0847	9.2248	3.4056	8.1861	2.1547	9.6571
C10	4.6912	3.6751	5.9372	2.4177	7.0741	1.3934	6.3125	2.8029	8.3316		7.6923	2.4240	8.6015	1.3965	7.0810	2.1709	5.6838	3.8861	9.2248	1.0847	8.1861	3.4056	9.6571	2.1547
C11	3.7404	4.1419	2.4120	5.5597	2.7926	6.3100	1.3900	6.4346	2.4240	7.6923		7.7896	1.4008	8.3430	3.8764	5.9547	2.1673	6.1921	3.4078	8.3841	1.0852	8.5478	2.1575	9.4275
C12	4.1419	3.7404	5.5597	2.4120	6.3100	2.7926	6.4346	1.3900	7.6923	2.4240	7.7896		8.3430	1.4008	5.9547	3.8764	6.1921	2.1673	8.3841	3.4078	8.5478	1.0852	9.4275	2.1575
C13	4.2019	4.9376	2.7867	6.3128	2.4140	7.2579	2.4205	6.9546	1.3965	8.6015	1.4008	8.3430		9.0806	3.4096	7.0533	3.4145	6.5016	2.1561	9.3887	2.1572	8.9710	1.0852	10.1610
C14	4.9376	4.2019	6.3128	2.7867	7.2579	2.4140	6.9546	2.4205	8.6015	1.3965	8.3430	1.4008	9.0806		7.0533	3.4096	6.5016	3.4145	9.3887	2.1561	8.9710	2.1572	10.1610	1.0852
H15	2.5427	3.8062	2.1365	4.6872	1.0843	6.0205	3.3990	4.6465	2.1709	7.0810	3.8764	5.9547	3.4096	7.0533		6.3476	4.2737	3.8186	2.5085	8.0883	4.9616	6.2795	4.3116	8.0468
H16	3.8062	2.5427	4.6872	2.1365	6.0205	1.0843	4.6465	3.3990	7.0810	2.1709	5.9547	3.8764	7.0533	3.4096	6.3476		3.8186	4.2737	8.0883	2.5085	6.2795	4.9616	8.0468	4.3116
H17	2.7274	2.4634	2.1447	3.8064	3.4012	4.2905	1.0836	4.9521	3.8861	5.6838	2.1673	6.1921	3.4145	6.5016	4.2737	3.8186		5.0399	4.9708	6.2895	2.5023	7.0952	4.3123	7.5696
H18	2.4634	2.7274	3.8064	2.1447	4.2905	3.4012	4.9521	1.0836	5.6838	3.8861	6.1921	2.1673	6.5016	3.4145	3.8186	4.2737	5.0399		6.2895	4.9708	7.0952	2.5023	7.5696	4.3123
H19	4.5341	5.6405	3.4012	6.8108	2.1517	8.0133	3.8877	7.0321	1.0847	9.2248	3.4078	8.3841	2.1561	9.3887	2.5085	8.0883	4.9708	6.2895		10.1555	4.3022	8.7727	2.4838	10.4207
H20	5.6405	4.5341	6.8108	3.4012	8.0133	2.1517	7.0321	3.8877	9.2248	1.0847	8.3841	3.4078	9.3887	2.1561	8.0883	2.5085	6.2895	4.9708	10.1555		8.7727	4.3022	10.4207	2.4838
H21	4.6322	4.8220	3.3972	6.2250	3.8778	6.7928	2.1473	7.2311	3.4056	8.1861	1.0852	8.5478	2.1572	8.9710	4.9616	6.2795	2.5023	7.0952	4.3022	8.7727		9.3705	2.4819	10.0468
H22	4.8220	4.6322	6.2250	3.3972	6.7928	3.8778	7.2311	2.1473	8.1861	3.4056	8.5478	1.0852	8.9710	2.1572	6.2795	4.9616	7.0952	2.5023	8.7727	4.3022	9.3705		10.0468	2.4819
H23	5.2869	6.0042	3.8719	7.3886	3.3977	8.3022	3.4013	8.0388	2.1547	9.6571	2.1575	9.4275	1.0852	10.1610	4.3116	8.0468	4.3123	7.5696	2.4838	10.4207	2.4819	10.0468		11.2423
H24	6.0042	5.2869	7.3886	3.8719	8.3022	3.3977	8.0388	3.4013	9.6571	2.1547	9.4275	2.1575	10.1610	1.0852	8.0468	4.3116	7.5696	4.3123	10.4207	2.4838	10.0468	2.4819	11.2423

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.665	N1	C3	C5	115.539
N1	C3	C7	124.138	N2	N1	C3	115.665
N2	C4	C6	115.539	N2	C4	C8	124.138
C3	C5	C9	119.961	C3	C5	H15	118.167
C3	C7	C11	119.460	C3	C7	H17	118.661
C4	C6	C10	119.961	C4	C6	H16	118.167
C4	C8	C12	119.460	C4	C8	H18	118.661
C5	C3	C7	120.322	C5	C9	C13	119.832
C5	C9	H19	120.009	C6	C4	C8	120.322
C6	C10	C14	119.832	C6	C10	H20	120.009
C7	C11	C13	120.300	C7	C11	H21	119.839
C8	C12	C14	120.300	C8	C12	H22	119.839
C9	C5	H15	121.871	C9	C13	C11	120.123
C9	C13	H23	119.986	C10	C6	H16	121.871
C10	C14	C12	120.123	C10	C14	H24	119.986
C11	C7	H17	121.879	C11	C13	H23	119.891
C12	C8	H18	121.879	C12	C14	H24	119.891
C13	C9	H19	120.158	C13	C11	H21	119.860
C14	C10	H20	120.158	C14	C12	H22	119.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.307
2	N	-0.307
3	C	0.129
4	C	0.129
5	C	-0.123
6	C	-0.123
7	C	-0.084
8	C	-0.084
9	C	-0.186
10	C	-0.186
11	C	-0.195
12	C	-0.195
13	C	-0.149
14	C	-0.149
15	H	0.186
16	H	0.186
17	H	0.203
18	H	0.203
19	H	0.175
20	H	0.175
21	H	0.176
22	H	0.176
23	H	0.174
24	H	0.174

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	-64.750	5.645	0.000
y	5.645	-67.519	0.000
z	0.000	0.000	-86.123

Traceless
	x	y	z
x	12.071	5.645	0.000
y	5.645	7.917	0.000
z	0.000	0.000	-19.988

Polar
3z²-r²	-39.976
x²-y²	2.769
xy	5.645
xz	0.000
yz	0.000

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

	x	y	z
x	32.935	10.639	0.000
y	10.639	29.157	0.000
z	0.000	0.000	6.064

<r²> (average value of r²) Å²

<r²>	1100.249
(<r²>)^1/2	33.170

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBE1PBE/6-31G

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: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)