CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-569.147099
Energy at 298.15K	-569.159327
HF Energy	-569.147099
Nuclear repulsion energy	753.788404

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3400	3087	0.00
2	A_g	3377	3066	0.00
3	A_g	3365	3055	0.00
4	A_g	3352	3044	0.00
5	A_g	3339	3032	0.00
6	A_g	1887	1714	0.00
7	A_g	1794	1629	0.00
8	A_g	1780	1616	0.00
9	A_g	1640	1489	0.00
10	A_g	1602	1455	0.00
11	A_g	1443	1311	0.00
12	A_g	1351	1227	0.00
13	A_g	1305	1185	0.00
14	A_g	1263	1147	0.00
15	A_g	1220	1108	0.00
16	A_g	1165	1058	0.00
17	A_g	1115	1012	0.00
18	A_g	1085	985	0.00
19	A_g	1006	913	0.00
20	A_g	729	662	0.00
21	A_g	669	608	0.00
22	A_g	326	296	0.00
23	A_g	240	218	0.00
24	A_u	1116	1013	0.50
25	A_u	1103	1002	0.00
26	A_u	1058	961	10.03
27	A_u	948	860	0.02
28	A_u	874	793	66.29
29	A_u	767	696	82.40
30	A_u	614	558	14.51
31	A_u	457	415	0.05
32	A_u	341	310	0.59
33	A_u	70	64	1.14
34	A_u	22	20	0.02
35	B_g	1116	1013	0.00
36	B_g	1104	1002	0.00
37	B_g	1052	956	0.00
38	B_g	949	861	0.00
39	B_g	852	773	0.00
40	B_g	759	689	0.00
41	B_g	539	489	0.00
42	B_g	460	418	0.00
43	B_g	281	255	0.00
44	B_g	104	94	0.00
45	B_u	3400	3088	5.01
46	B_u	3376	3066	27.07
47	B_u	3365	3055	60.41
48	B_u	3352	3044	26.29
49	B_u	3339	3032	0.95
50	B_u	1801	1635	4.39
51	B_u	1781	1617	5.66
52	B_u	1647	1496	37.10
53	B_u	1598	1451	17.59
54	B_u	1436	1304	3.10
55	B_u	1365	1240	1.79
56	B_u	1333	1211	13.09
57	B_u	1260	1144	11.08
58	B_u	1215	1103	17.74
59	B_u	1168	1061	6.66
60	B_u	1115	1012	9.76
61	B_u	1084	984	1.43
62	B_u	893	810	2.52
63	B_u	675	613	0.58
64	B_u	582	529	3.31
65	B_u	565	513	26.52
66	B_u	92	83	1.64

Unscaled Zero Point Vibrational Energy (zpe) 44738.8 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 40622.9 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 HF/cc-pVDZ

A	B	C
0.09266	0.00982	0.00888

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.001	0.609
N2	-0.001	-0.609
C3	1.284	1.223
C4	-1.284	-1.223
C5	1.283	2.611
C6	-1.283	-2.611
C7	2.492	0.526
C8	-2.492	-0.526
C9	2.483	3.311
C10	-2.483	-3.311
C11	3.684	1.227
C12	-3.684	-1.227
C13	3.684	2.620
C14	-3.684	-2.620
H15	0.335	3.128
H16	-0.335	-3.128
H17	2.483	-0.552
H18	-2.483	0.552
H19	2.476	4.392
H20	-2.476	-4.392
H21	4.622	0.688
H22	-4.622	-0.688
H23	4.621	3.160
H24	-4.621	-3.160

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		1.2178	1.4221	2.2381	2.3769	3.4663	2.4917	2.7393	3.6685	4.6406	3.7338	4.1171	4.1955	4.8994	2.5413	3.7523	2.7395	2.4845	4.5209	5.5813	4.6209	4.8015	5.2773	5.9642
N2	1.2178		2.2381	1.4221	3.4663	2.3769	2.7393	2.4917	4.6406	3.6685	4.1171	3.7338	4.8994	4.1955	3.7523	2.5413	2.4845	2.7395	5.5813	4.5209	4.8015	4.6209	5.9642	5.2773
C3	1.4221	2.2381		3.5467	1.3872	4.6140	1.3946	4.1612	2.4073	5.8946	2.3997	5.5390	2.7765	6.2806	2.1284	4.6429	2.1425	3.8257	3.3859	6.7582	3.3804	6.2071	3.8585	7.3541
C4	2.2381	1.4221	3.5467		4.6140	1.3872	4.1612	1.3946	5.8946	2.4073	5.5390	2.3997	6.2806	2.7765	4.6429	2.1284	3.8257	2.1425	6.7582	3.3859	6.2071	3.3804	7.3541	3.8585
C5	2.3769	3.4663	1.3872	4.6140		5.8178	2.4093	4.9081	1.3889	7.0176	2.7703	6.2769	2.4003	7.2130	1.0809	5.9625	3.3827	4.2916	2.1442	7.9482	3.8522	6.7639	3.3826	8.2560
C6	3.4663	2.3769	4.6140	1.3872	5.8178		4.9081	2.4093	7.0176	1.3889	6.2769	2.7703	7.2130	2.4003	5.9625	1.0809	4.2916	3.3827	7.9482	2.1442	6.7639	3.8522	8.2560	3.3826
C7	2.4917	2.7393	1.3946	4.1612	2.4093	4.9081		5.0932	2.7847	6.2823	1.3828	6.4194	2.4092	6.9304	3.3800	4.6198	1.0786	4.9743	3.8663	6.9907	2.1361	7.2162	3.3871	8.0112
C8	2.7393	2.4917	4.1612	1.3946	4.9081	2.4093	5.0932		6.2823	2.7847	6.4194	1.3828	6.9304	2.4092	4.6198	3.3800	4.9743	1.0786	6.9907	3.8663	7.2162	2.1361	8.0112	3.3871
C9	3.6685	4.6406	2.4073	5.8946	1.3889	7.0176	2.7847	6.2823		8.2767	2.4048	7.6563	1.3854	8.5555	2.1560	7.0285	3.8633	5.6801	1.0816	9.1613	3.3842	8.1526	2.1435	9.6092
C10	4.6406	3.6685	5.8946	2.4073	7.0176	1.3889	6.2823	2.7847	8.2767		7.6563	2.4048	8.5555	1.3854	7.0285	2.1560	5.6801	3.8633	9.1613	1.0816	8.1526	3.3842	9.6092	2.1435
C11	3.7338	4.1171	2.3997	5.5390	2.7703	6.2769	1.3828	6.4194	2.4048	7.6563		7.7653	1.3926	8.3112	3.8510	5.9259	2.1471	6.2029	3.3877	8.3379	1.0819	8.5232	2.1482	9.3923
C12	4.1171	3.7338	5.5390	2.3997	6.2769	2.7703	6.4194	1.3828	7.6563	2.4048	7.7653		8.3112	1.3926	5.9259	3.8510	6.2029	2.1471	8.3379	3.3877	8.5232	1.0819	9.3923	2.1482
C13	4.1955	4.8994	2.7765	6.2806	2.4003	7.2130	2.4092	6.9304	1.3854	8.5555	1.3926	8.3112		9.0404	3.3874	7.0133	3.3921	6.5035	2.1448	9.3334	2.1474	8.9398	1.0820	10.1180
C14	4.8994	4.1955	6.2806	2.7765	7.2130	2.4003	6.9304	2.4092	8.5555	1.3854	8.3112	1.3926	9.0404		7.0133	3.3874	6.5035	3.3921	9.3334	2.1448	8.9398	2.1474	10.1180	1.0820
H15	2.5413	3.7523	2.1284	4.6429	1.0809	5.9625	3.3800	4.6198	2.1560	7.0285	3.8510	5.9259	3.3874	7.0133		6.2923	4.2617	3.8172	2.4867	8.0287	4.9329	6.2553	4.2865	8.0064
H16	3.7523	2.5413	4.6429	2.1284	5.9625	1.0809	4.6198	3.3800	7.0285	2.1560	5.9259	3.8510	7.0133	3.3874	6.2923		3.8172	4.2617	8.0287	2.4867	6.2553	4.9329	8.0064	4.2865
H17	2.7395	2.4845	2.1425	3.8257	3.3827	4.2916	1.0786	4.9743	3.8633	5.6801	2.1471	6.2029	3.3921	6.5035	4.2617	3.8172		5.0865	4.9449	6.2715	2.4728	7.1054	4.2845	7.5670
H18	2.4845	2.7395	3.8257	2.1425	4.2916	3.3827	4.9743	1.0786	5.6801	3.8633	6.2029	2.1471	6.5035	3.3921	3.8172	4.2617	5.0865		6.2715	4.9449	7.1054	2.4728	7.5670	4.2845
H19	4.5209	5.5813	3.3859	6.7582	2.1442	7.9482	3.8663	6.9907	1.0816	9.1613	3.3877	8.3379	2.1448	9.3334	2.4867	8.0287	4.9449	6.2715		10.0844	4.2808	8.7286	2.4737	10.3638
H20	5.5813	4.5209	6.7582	3.3859	7.9482	2.1442	6.9907	3.8663	9.1613	1.0816	8.3379	3.3877	9.3334	2.1448	8.0287	2.4867	6.2715	4.9449	10.0844		8.7286	4.2808	10.3638	2.4737
H21	4.6209	4.8015	3.3804	6.2071	3.8522	6.7639	2.1361	7.2162	3.3842	8.1526	1.0819	8.5232	2.1474	8.9398	4.9329	6.2553	2.4728	7.1054	4.2808	8.7286		9.3451	2.4720	10.0117
H22	4.8015	4.6209	6.2071	3.3804	6.7639	3.8522	7.2162	2.1361	8.1526	3.3842	8.5232	1.0819	8.9398	2.1474	6.2553	4.9329	7.1054	2.4728	8.7286	4.2808	9.3451		10.0117	2.4720
H23	5.2773	5.9642	3.8585	7.3541	3.3826	8.2560	3.3871	8.0112	2.1435	9.6092	2.1482	9.3923	1.0820	10.1180	4.2865	8.0064	4.2845	7.5670	2.4737	10.3638	2.4720	10.0117		11.1964
H24	5.9642	5.2773	7.3541	3.8585	8.2560	3.3826	8.0112	3.3871	9.6092	2.1435	9.3923	2.1482	10.1180	1.0820	8.0064	4.2865	7.5670	4.2845	10.3638	2.4737	10.0117	2.4720	11.1964

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.728	N1	C3	C5	115.578
N1	C3	C7	124.406	N2	N1	C3	115.728
N2	C4	C6	115.578	N2	C4	C8	124.406
C3	C5	C9	120.259	C3	C5	H15	118.644
C3	C7	C11	119.538	C3	C7	H17	119.509
C4	C6	C10	120.259	C4	C6	H16	118.644
C4	C8	C12	119.538	C4	C8	H18	119.509
C5	C3	C7	120.017	C5	C9	C13	119.802
C5	C9	H19	119.919	C6	C4	C8	120.017
C6	C10	C14	119.802	C6	C10	H20	119.919
C7	C11	C13	120.466	C7	C11	H21	119.648
C8	C12	C14	120.466	C8	C12	H22	119.648
C9	C5	H15	121.097	C9	C13	C11	119.918
C9	C13	H23	120.121	C10	C6	H16	121.097
C10	C14	C12	119.918	C10	C14	H24	120.121
C11	C7	H17	120.953	C11	C13	H23	119.961
C12	C8	H18	120.953	C12	C14	H24	119.961
C13	C9	H19	120.279	C13	C11	H21	119.886
C14	C10	H20	120.279	C14	C12	H22	119.886

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.230
2	N	-0.230
3	C	0.060
4	C	0.060
5	C	0.024
6	C	0.024
7	C	0.032
8	C	0.032
9	C	-0.009
10	C	-0.009
11	C	-0.009
12	C	-0.009
13	C	-0.008
14	C	-0.008
15	H	0.027
16	H	0.027
17	H	0.035
18	H	0.035
19	H	0.025
20	H	0.025
21	H	0.027
22	H	0.027
23	H	0.026
24	H	0.026

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	-67.857	4.136	0.000
y	4.136	-69.870	0.000
z	0.000	0.000	-88.201

Traceless
	x	y	z
x	11.179	4.136	0.000
y	4.136	8.158	0.000
z	0.000	0.000	-19.337

Polar
3z²-r²	-38.674
x²-y²	2.013
xy	4.136
xz	0.000
yz	0.000

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

	x	y	z
x	29.302	7.618	0.000
y	7.618	27.224	0.000
z	0.000	0.000	7.576

<r²> (average value of r²) Å²

<r²>	1090.857
(<r²>)^1/2	33.028

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/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: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)