CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-287.297509
Energy at 298.15K	-287.314250
HF Energy	-286.922673
Nuclear repulsion energy	328.786403

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3170	3.34
2	A	3556	3161	1.25
3	A	3499	3110	7.33
4	A	3379	3004	0.22
5	A	3352	2979	36.06
6	A	1743	1549	1.03
7	A	1730	1538	0.54
8	A	1714	1524	0.30
9	A	1618	1438	0.07
10	A	1568	1394	5.05
11	A	1443	1282	1.28
12	A	1289	1146	9.13
13	A	1194	1062	2.01
14	A	1134	1008	2.42
15	A	900	800	0.78
16	A	803	714	4.03
17	A	463	412	2.50
18	A	317	282	0.71
19	A	179	159	0.52
20	A	86	76	0.01
21	E	3566	3170	2.63
21	E	3566	3170	2.63
22	E	3556	3161	3.96
22	E	3556	3161	3.96
23	E	3500	3111	3.27
23	E	3500	3111	3.27
24	E	3380	3004	2.77
24	E	3380	3004	2.77
25	E	3355	2982	3.83
25	E	3355	2982	3.83
26	E	1740	1546	0.10
26	E	1740	1546	0.10
27	E	1731	1539	0.60
27	E	1731	1539	0.60
28	E	1713	1523	1.39
28	E	1713	1523	1.39
29	E	1620	1440	1.68
29	E	1620	1440	1.68
30	E	1542	1371	38.40
30	E	1542	1371	38.40
31	E	1449	1288	10.45
31	E	1449	1288	10.45
32	E	1346	1197	2.67
32	E	1346	1197	2.67
33	E	1206	1072	1.06
33	E	1206	1072	1.06
34	E	1192	1060	4.14
34	E	1192	1060	4.14
35	E	1027	913	0.42
35	E	1027	913	0.42
36	E	880	782	1.94
36	E	880	782	1.94
37	E	497	442	1.51
37	E	497	442	1.51
38	E	299	266	0.64
38	E	299	266	0.64
39	E	205	182	0.06
39	E	205	182	0.06
40	E	97	86	0.23
40	E	97	86	0.23

Unscaled Zero Point Vibrational Energy (zpe) 50666.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 45037.2 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/STO-3G

A	B	C
0.07382	0.07382	0.04143

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.140
C2	0.358	1.379	-0.411
C3	1.015	-0.999	-0.411
C4	-1.373	-0.380	-0.411
C5	-0.361	2.523	0.372
C6	2.365	-0.949	0.372
C7	-2.004	-1.574	0.372
H8	1.450	1.514	-0.294
H9	0.132	1.464	-1.499
H10	0.587	-2.013	-0.294
H11	1.202	-0.846	-1.499
H12	-2.036	0.498	-0.294
H13	-1.334	-0.618	-1.499
H14	-1.454	2.490	0.234
H15	-0.144	2.440	1.450
H16	0.000	3.503	0.015
H17	2.883	0.014	0.234
H18	2.185	-1.095	1.450
H19	3.033	-1.751	0.015
H20	-1.429	-2.504	0.234
H21	-2.041	-1.344	1.450
H22	-3.033	-1.751	0.015

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		1.5273	1.5273	1.5273	2.5588	2.5588	2.5588	2.1409	2.2016	2.1409	2.2016	2.1409	2.2016	2.8846	2.7727	3.5048	2.8846	2.7727	3.5048	2.8846	2.7727	3.5048
C2	1.5273		2.4673	2.4673	1.5612	3.1718	3.8613	1.1066	1.1145	3.4013	2.6167	2.5536	2.8343	2.2206	2.1997	2.1953	2.9420	3.5946	4.1399	4.3225	4.0781	4.6344
C3	1.5273	2.4673		2.4673	3.8613	1.5612	3.1718	2.5536	2.8343	1.1066	1.1145	3.4013	2.6167	4.3225	4.0781	4.6344	2.2206	2.1997	2.1953	2.9420	3.5946	4.1399
C4	1.5273	2.4673	2.4673		3.1718	3.8613	1.5612	3.4013	2.6167	2.5536	2.8343	1.1066	1.1145	2.9420	3.5946	4.1399	4.3225	4.0781	4.6344	2.2206	2.1997	2.1953
C5	2.5588	1.5612	3.8613	3.1718		4.4137	4.4137	2.1768	2.2052	4.6808	4.1583	2.7108	3.7830	1.1020	1.1026	1.1037	4.1030	4.5531	5.4694	5.1406	4.3516	5.0532
C6	2.5588	3.1718	1.5612	3.8613	4.4137		4.4137	2.7108	3.7830	2.1768	2.2052	4.6808	4.1583	5.1406	4.3516	5.0532	1.1020	1.1026	1.1037	4.1030	4.5531	5.4694
C7	2.5588	3.8613	3.1718	1.5612	4.4137	4.4137		4.6808	4.1583	2.7108	3.7830	2.1768	2.2052	4.1030	4.5531	5.4694	5.1406	4.3516	5.0532	1.1020	1.1026	1.1037
H8	2.1409	1.1066	2.5536	3.4013	2.1768	2.7108	4.6808		1.7866	3.6312	2.6618	3.6312	3.7078	3.1080	2.5369	2.4798	2.1410	3.2236	3.6426	4.9713	4.8371	5.5550
H9	2.2016	1.1145	2.8343	2.6167	2.2052	3.7830	4.1583	1.7866		3.7078	2.5463	2.6618	2.5463	2.5626	3.1180	2.5425	3.5602	4.4114	4.5882	4.6026	4.6154	4.7590
H10	2.1409	3.4013	1.1066	2.5536	4.6808	2.1768	2.7108	3.6312	3.7078		1.7866	3.6312	2.6618	4.9713	4.8371	5.5550	3.1080	2.5369	2.4798	2.1410	3.2236	3.6426
H11	2.2016	2.6167	1.1145	2.8343	4.1583	2.2052	3.7830	2.6618	2.5463	1.7866		3.7078	2.5463	4.6026	4.6154	4.7590	2.5626	3.1180	2.5425	3.5602	4.4114	4.5882
H12	2.1409	2.5536	3.4013	1.1066	2.7108	4.6808	2.1768	3.6312	2.6618	3.6312	3.7078		1.7866	2.1410	3.2236	3.6426	4.9713	4.8371	5.5550	3.1080	2.5369	2.4798
H13	2.2016	2.8343	2.6167	1.1145	3.7830	4.1583	2.2052	3.7078	2.5463	2.6618	2.5463	1.7866		3.5602	4.4114	4.5882	4.6026	4.6154	4.7590	2.5626	3.1180	2.5425
H14	2.8846	2.2206	4.3225	2.9420	1.1020	5.1406	4.1030	3.1080	2.5626	4.9713	4.6026	2.1410	3.5602		1.7882	1.7853	4.9937	5.2507	6.1781	4.9937	4.0649	4.5308
H15	2.7727	2.1997	4.0781	3.5946	1.1026	4.3516	4.5531	2.5369	3.1180	4.8371	4.6154	3.2236	4.4114	1.7882		1.7913	4.0649	4.2329	5.4513	5.2507	4.2329	5.2888
H16	3.5048	2.1953	4.6344	4.1399	1.1037	5.0532	5.4694	2.4798	2.5425	5.5550	4.7590	3.6426	4.5882	1.7853	1.7913		4.5308	5.2888	6.0666	6.1781	5.4513	6.0666
H17	2.8846	2.9420	2.2206	4.3225	4.1030	1.1020	5.1406	2.1410	3.5602	3.1080	2.5626	4.9713	4.6026	4.9937	4.0649	4.5308		1.7882	1.7853	4.9937	5.2507	6.1781
H18	2.7727	3.5946	2.1997	4.0781	4.5531	1.1026	4.3516	3.2236	4.4114	2.5369	3.1180	4.8371	4.6154	5.2507	4.2329	5.2888	1.7882		1.7913	4.0649	4.2329	5.4513
H19	3.5048	4.1399	2.1953	4.6344	5.4694	1.1037	5.0532	3.6426	4.5882	2.4798	2.5425	5.5550	4.7590	6.1781	5.4513	6.0666	1.7853	1.7913		4.5308	5.2888	6.0666
H20	2.8846	4.3225	2.9420	2.2206	5.1406	4.1030	1.1020	4.9713	4.6026	2.1410	3.5602	3.1080	2.5626	4.9937	5.2507	6.1781	4.9937	4.0649	4.5308		1.7882	1.7853
H21	2.7727	4.0781	3.5946	2.1997	4.3516	4.5531	1.1026	4.8371	4.6154	3.2236	4.4114	2.5369	3.1180	4.0649	4.2329	5.4513	5.2507	4.2329	5.2888	1.7882		1.7913
H22	3.5048	4.6344	4.1399	2.1953	5.0532	5.4694	1.1037	5.5550	4.7590	3.6426	4.5882	2.4798	2.5425	4.5308	5.2888	6.0666	6.1781	5.4513	6.0666	1.7853	1.7913

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.886	N1	C2	H8	107.675
N1	C2	H9	111.943	N1	C3	C6	111.886
N1	C3	H10	107.675	N1	C3	H11	111.943
N1	C4	C7	111.886	N1	C4	H12	107.675
N1	C4	H13	111.943	C2	N1	C3	107.751
C2	N1	C4	107.751	C2	C5	H14	111.822
C2	C5	H15	110.143	C2	C5	H16	109.742
C3	N1	C4	107.751	C3	C6	H17	111.821
C3	C6	H18	110.143	C3	C6	H19	109.742
C4	C7	H20	111.822	C4	C7	H21	110.143
C4	C7	H22	109.742	C5	C2	H8	108.150
C5	C2	H9	109.878	C6	C3	H10	108.150
C6	C3	H11	109.878	C7	C4	H12	108.150
C7	C4	H13	109.878	H8	C2	H9	107.095
H10	C3	H11	107.095	H12	C4	H13	107.095
H14	C5	H15	108.404	H14	C5	H16	108.078
H15	C5	H16	108.569	H17	C6	H18	108.404
H17	C6	H19	108.078	H18	C6	H19	108.569
H20	C7	H21	108.404	H20	C7	H22	108.078
H21	C7	H22	108.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)