CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-291.868528
Energy at 298.15K	-291.885892
HF Energy	-290.475482
Nuclear repulsion energy	339.467085

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3017	30.98
2	A	3167	3007	5.11
3	A	3135	2976	0.04
4	A	3097	2940	7.29
5	A	2981	2830	178.22
6	A	1537	1459	12.02
7	A	1518	1441	3.32
8	A	1507	1430	0.04
9	A	1428	1355	19.39
10	A	1411	1339	0.04
11	A	1335	1267	5.98
12	A	1188	1128	11.17
13	A	1106	1050	0.58
14	A	1061	1008	10.13
15	A	830	788	0.34
16	A	770	731	10.88
17	A	451	428	3.25
18	A	317	301	0.76
19	A	199	189	0.58
20	A	98	93	0.02
21	E	3180	3019	23.67
21	E	3180	3019	23.67
22	E	3169	3009	33.44
22	E	3169	3009	33.44
23	E	3134	2976	17.52
23	E	3134	2976	17.52
24	E	3097	2940	23.66
24	E	3097	2940	23.66
25	E	2976	2825	13.77
25	E	2976	2825	13.77
26	E	1533	1456	5.81
26	E	1533	1456	5.81
27	E	1525	1448	3.10
27	E	1525	1448	3.10
28	E	1509	1433	0.91
28	E	1509	1433	0.91
29	E	1428	1356	19.45
29	E	1428	1356	19.45
30	E	1400	1329	1.57
30	E	1400	1329	1.57
31	E	1342	1274	18.89
31	E	1342	1274	18.89
32	E	1254	1191	22.45
32	E	1254	1191	22.45
33	E	1127	1070	15.69
33	E	1127	1070	15.69
34	E	1112	1056	11.05
34	E	1112	1056	11.05
35	E	949	901	1.66
35	E	949	901	1.66
36	E	813	772	2.52
36	E	813	772	2.52
37	E	482	458	2.11
37	E	482	458	2.11
38	E	320	304	0.44
38	E	320	304	0.44
39	E	225	214	0.04
39	E	225	214	0.04
40	E	98	93	0.23
40	E	98	93	0.23

Unscaled Zero Point Vibrational Energy (zpe) 45831.0 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 43511.9 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 MP2=FULL/cc-pVTZ

A	B	C
0.07863	0.07863	0.04490

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.031
C2	0.345	1.337	-0.429
C3	0.985	-0.968	-0.429
C4	-1.331	-0.369	-0.429
C5	-0.293	2.420	0.413
C6	2.242	-0.956	0.413
C7	-1.949	-1.464	0.413
H8	1.424	1.444	-0.372
H9	0.074	1.464	-1.486
H10	0.539	-1.955	-0.372
H11	1.231	-0.796	-1.486
H12	-1.962	0.511	-0.372
H13	-1.305	-0.668	-1.486
H14	-1.376	2.369	0.385
H15	0.023	2.316	1.445
H16	0.000	3.402	0.054
H17	2.739	0.008	0.385
H18	1.995	-1.178	1.445
H19	2.947	-1.701	0.054
H20	-1.363	-2.376	0.385
H21	-2.017	-1.139	1.445
H22	-2.947	-1.701	0.054

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
N1		1.4556	1.4556	1.4556	2.4676	2.4676	2.4676	2.0673	2.1099	2.0673	2.1099	2.0673	2.1099	2.7622	2.7141	3.4024	2.7622	2.7141	3.4025	2.7622	2.7141	3.4025
C2	1.4556		2.3918	2.3918	1.5134	3.0932	3.7176	1.0850	1.0987	3.2980	2.5401	2.4519	2.8041	2.1661	2.1395	2.1491	2.8570	3.5438	4.0286	4.1678	3.9019	4.5056
C3	1.4556	2.3918		2.3918	3.7176	1.5134	3.0932	2.4519	2.8041	1.0850	1.0987	3.2980	2.5401	4.1678	3.9019	4.5056	2.1661	2.1395	2.1491	2.8570	3.5438	4.0286
C4	1.4556	2.3918	2.3918		3.0932	3.7176	1.5134	3.2980	2.5401	2.4519	2.8041	1.0850	1.0987	2.8570	3.5438	4.0286	4.1678	3.9019	4.5056	2.1661	2.1395	2.1491
C5	2.4676	1.5134	3.7176	3.0932		4.2225	4.2225	2.1248	2.1575	4.5220	4.0342	2.6549	3.7644	1.0848	1.0845	1.0861	3.8751	4.3868	5.2544	4.9143	4.0870	4.9149
C6	2.4676	3.0932	1.5134	3.7176	4.2225		4.2225	2.6549	3.7644	2.1248	2.1575	4.5220	4.0342	4.9143	4.0870	4.9149	1.0848	1.0845	1.0861	3.8751	4.3868	5.2544
C7	2.4676	3.7176	3.0932	1.5134	4.2225	4.2225		4.5220	4.0342	2.6549	3.7644	2.1248	2.1575	3.8751	4.3868	5.2544	4.9143	4.0870	4.9149	1.0848	1.0845	1.0861
H8	2.0673	1.0850	2.4519	3.2980	2.1248	2.6549	4.5220		1.7506	3.5122	2.5095	3.5122	3.6263	3.0441	2.4545	2.4581	2.0901	3.2407	3.5204	4.7888	4.6702	5.4010
H9	2.1099	1.0987	2.8041	2.5401	2.1575	3.7644	4.0342	1.7506		3.6263	2.5397	2.5095	2.5397	2.5344	3.0533	2.4764	3.5681	4.3892	4.5438	4.5076	4.4432	4.6384
H10	2.0673	3.2980	1.0850	2.4519	4.5220	2.1248	2.6549	3.5122	3.6263		1.7506	3.5122	2.5095	4.7888	4.6702	5.4010	3.0441	2.4545	2.4581	2.0901	3.2407	3.5204
H11	2.1099	2.5401	1.0987	2.8041	4.0342	2.1575	3.7644	2.5095	2.5397	1.7506		3.6263	2.5397	4.5076	4.4432	4.6384	2.5344	3.0533	2.4764	3.5681	4.3892	4.5438
H12	2.0673	2.4519	3.2980	1.0850	2.6549	4.5220	2.1248	3.5122	2.5095	3.5122	3.6263		1.7506	2.0901	3.2407	3.5204	4.7888	4.6702	5.4010	3.0441	2.4545	2.4581
H13	2.1099	2.8041	2.5401	1.0987	3.7644	4.0342	2.1575	3.6263	2.5397	2.5095	2.5397	1.7506		3.5681	4.3892	4.5438	4.5076	4.4432	4.6384	2.5344	3.0533	2.4764
H14	2.7622	2.1661	4.1678	2.8570	1.0848	4.9143	3.8751	3.0441	2.5344	4.7888	4.5076	2.0901	3.5681		1.7558	1.7529	4.7447	5.0063	5.9464	4.7447	3.7194	4.3748
H15	2.7141	2.1395	3.9019	3.5438	1.0845	4.0870	4.3868	2.4545	3.0533	4.6702	4.4432	3.2407	4.3892	1.7558		1.7654	3.7194	4.0121	5.1600	5.0063	4.0121	5.1858
H16	3.4024	2.1491	4.5056	4.0286	1.0861	4.9149	5.2544	2.4581	2.4764	5.4010	4.6384	3.5204	4.5438	1.7529	1.7654		4.3748	5.1858	5.8931	5.9464	5.1600	5.8931
H17	2.7622	2.8570	2.1661	4.1678	3.8751	1.0848	4.9143	2.0901	3.5681	3.0441	2.5344	4.7888	4.5076	4.7447	3.7194	4.3748		1.7558	1.7529	4.7447	5.0063	5.9464
H18	2.7141	3.5438	2.1395	3.9019	4.3868	1.0845	4.0870	3.2407	4.3892	2.4545	3.0533	4.6702	4.4432	5.0063	4.0121	5.1858	1.7558		1.7654	3.7194	4.0121	5.1600
H19	3.4025	4.0286	2.1491	4.5056	5.2544	1.0861	4.9149	3.5204	4.5438	2.4581	2.4764	5.4010	4.6384	5.9464	5.1600	5.8931	1.7529	1.7654		4.3748	5.1858	5.8931
H20	2.7622	4.1678	2.8570	2.1661	4.9143	3.8751	1.0848	4.7888	4.5076	2.0901	3.5681	3.0441	2.5344	4.7447	5.0063	5.9464	4.7447	3.7194	4.3748		1.7558	1.7529
H21	2.7141	3.9019	3.5438	2.1395	4.0870	4.3868	1.0845	4.6702	4.4432	3.2407	4.3892	2.4545	3.0533	3.7194	4.0121	5.1600	5.0063	4.0121	5.1858	1.7558		1.7654
H22	3.4025	4.5056	4.0286	2.1491	4.9149	5.2544	1.0861	5.4010	4.6384	3.5204	4.5438	2.4581	2.4764	4.3748	5.1858	5.8931	5.9464	5.1600	5.8931	1.7529	1.7654

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.419	N1	C2	H8	108.039
N1	C2	H9	110.613	N1	C3	C6	112.418
N1	C3	H10	108.039	N1	C3	H11	110.613
N1	C4	C7	112.418	N1	C4	H12	108.039
N1	C4	H13	110.613	C2	N1	C3	110.490
C2	N1	C4	110.490	C2	C5	H14	111.904
C2	C5	H15	109.786	C2	C5	H16	110.451
C3	N1	C4	110.490	C3	C6	H17	111.904
C3	C6	H18	109.786	C3	C6	H19	110.451
C4	C7	H20	111.904	C4	C7	H21	109.786
C4	C7	H22	110.451	C5	C2	H8	108.596
C5	C2	H9	110.370	C6	C3	H10	108.596
C6	C3	H11	110.370	C7	C4	H12	108.596
C7	C4	H13	110.370	H8	C2	H9	106.582
H10	C3	H11	106.582	H12	C4	H13	106.582
H14	C5	H15	108.068	H14	C5	H16	107.696
H15	C5	H16	108.845	H17	C6	H18	108.068
H17	C6	H19	107.696	H18	C6	H19	108.845
H20	C7	H21	108.068	H20	C7	H22	107.696
H21	C7	H22	108.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/cc-pVTZ

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 C6H15N (triethylamine)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)