CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-291.692798
Energy at 298.15K	-291.710051
HF Energy	-290.409033
Nuclear repulsion energy	336.902062

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 QCISD/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3007	36.72
2	A	3160	2994	5.46
3	A	3132	2967	0.58
4	A	3086	2924	5.43
5	A	2997	2840	142.26
6	A	1550	1469	8.35
7	A	1525	1445	0.39
8	A	1519	1439	1.21
9	A	1452	1376	14.59
10	A	1432	1357	0.05
11	A	1342	1271	3.63
12	A	1198	1135	9.68
13	A	1111	1052	2.54
14	A	1056	1000	5.89
15	A	825	782	0.07
16	A	769	729	8.46
17	A	448	424	3.27
18	A	311	295	0.79
19	A	191	181	0.54
20	A	95	90	0.00
21	E	3176	3009	29.24
21	E	3176	3009	29.24
22	E	3163	2997	38.50
22	E	3163	2997	38.50
23	E	3130	2965	20.14
23	E	3130	2965	20.14
24	E	3086	2924	20.74
24	E	3086	2924	20.74
25	E	2989	2832	10.42
25	E	2989	2832	10.42
26	E	1546	1464	3.37
26	E	1546	1464	3.37
27	E	1532	1452	0.74
27	E	1532	1452	0.74
28	E	1519	1439	2.00
28	E	1519	1439	2.00
29	E	1450	1374	20.40
29	E	1450	1374	20.40
30	E	1420	1345	5.59
30	E	1420	1345	5.59
31	E	1354	1283	20.81
31	E	1354	1283	20.81
32	E	1267	1201	17.58
32	E	1267	1201	17.58
33	E	1128	1068	16.73
33	E	1128	1068	16.73
34	E	1116	1058	6.95
34	E	1116	1058	6.95
35	E	948	898	0.98
35	E	948	898	0.98
36	E	812	769	2.55
36	E	812	769	2.55
37	E	479	453	2.12
37	E	479	453	2.12
38	E	319	302	0.47
38	E	319	302	0.47
39	E	217	206	0.02
39	E	217	206	0.02
40	E	92	87	0.19
40	E	92	87	0.19

Unscaled Zero Point Vibrational Energy (zpe) 45928.4 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 43512.6 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 QCISD/6-31G(2df,p)

A	B	C
0.07732	0.07732	0.04446

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
C2	0.332	1.353	-0.448
C3	1.005	-0.964	-0.448
C4	-1.337	-0.389	-0.448
C5	-0.297	2.428	0.435
C6	2.251	-0.957	0.435
C7	-1.954	-1.471	0.435
H8	1.418	1.468	-0.408
H9	0.044	1.504	-1.503
H10	0.562	-1.962	-0.408
H11	1.280	-0.790	-1.503
H12	-1.980	0.494	-0.408
H13	-1.324	-0.714	-1.503
H14	-1.389	2.387	0.420
H15	0.030	2.299	1.469
H16	0.000	3.424	0.094
H17	2.761	0.009	0.420
H18	1.975	-1.176	1.469
H19	2.965	-1.712	0.094
H20	-1.373	-2.396	0.420
H21	-2.006	-1.123	1.469
H22	-2.965	-1.712	0.094

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		1.4637	1.4637	1.4637	2.4840	2.4840	2.4840	2.0814	2.1281	2.0814	2.1281	2.0814	2.1281	2.7926	2.7266	3.4248	2.7926	2.7266	3.4248	2.7926	2.7266	3.4248
C2	1.4637		2.4124	2.4124	1.5270	3.1297	3.7390	1.0924	1.1042	3.3225	2.5694	2.4668	2.8508	2.1872	2.1585	2.1664	2.9084	3.5729	4.0764	4.2084	3.9074	4.5337
C3	1.4637	2.4124		2.4124	3.7390	1.5270	3.1298	2.4668	2.8508	1.0924	1.1042	3.3225	2.5694	4.2084	3.9074	4.5337	2.1872	2.1585	2.1664	2.9084	3.5729	4.0764
C4	1.4637	2.4124	2.4124		3.1298	3.7390	1.5270	3.3225	2.5694	2.4668	2.8508	1.0924	1.1042	2.9085	3.5729	4.0764	4.2084	3.9074	4.5337	2.1872	2.1585	2.1664
C5	2.4840	1.5270	3.7390	3.1298		4.2367	4.2367	2.1383	2.1740	4.5516	4.0740	2.6988	3.8318	1.0923	1.0920	1.0935	3.8991	4.3839	5.2815	4.9422	4.0740	4.9366
C6	2.4840	3.1297	1.5270	3.7390	4.2367		4.2367	2.6988	3.8318	2.1383	2.1740	4.5516	4.0740	4.9422	4.0740	4.9366	1.0923	1.0920	1.0935	3.8991	4.3839	5.2815
C7	2.4840	3.7390	3.1298	1.5270	4.2367	4.2367		4.5516	4.0740	2.6988	3.8318	2.1383	2.1740	3.8991	4.3839	5.2815	4.9422	4.0740	4.9366	1.0923	1.0920	1.0935
H8	2.0814	1.0924	2.4668	3.3225	2.1383	2.6988	4.5516		1.7575	3.5345	2.5129	3.5345	3.6711	3.0667	2.4770	2.4671	2.1491	3.2894	3.5716	4.8373	4.6854	5.4377
H9	2.1281	1.1042	2.8508	2.5694	2.1740	3.8318	4.0740	1.7575		3.6711	2.6055	2.5129	2.6055	2.5555	3.0762	2.4979	3.6494	4.4431	4.6287	4.5729	4.4644	4.6843
H10	2.0814	3.3225	1.0924	2.4668	4.5516	2.1383	2.6988	3.5345	3.6711		1.7575	3.5345	2.5129	4.8373	4.6854	5.4377	3.0667	2.4770	2.4671	2.1491	3.2894	3.5716
H11	2.1281	2.5694	1.1042	2.8508	4.0740	2.1740	3.8318	2.5129	2.6055	1.7575		3.6711	2.6055	4.5729	4.4644	4.6843	2.5555	3.0762	2.4979	3.6494	4.4431	4.6287
H12	2.0814	2.4668	3.3225	1.0924	2.6988	4.5516	2.1383	3.5345	2.5129	3.5345	3.6711		1.7575	2.1491	3.2894	3.5716	4.8373	4.6854	5.4377	3.0667	2.4770	2.4671
H13	2.1281	2.8508	2.5694	1.1042	3.8318	4.0740	2.1740	3.6711	2.6055	2.5129	2.6055	1.7575		3.6494	4.4431	4.6287	4.5729	4.4644	4.6843	2.5555	3.0762	2.4979
H14	2.7926	2.1872	4.2084	2.9085	1.0923	4.9422	3.8991	3.0667	2.5555	4.8373	4.5729	2.1491	3.6494		1.7663	1.7635	4.7824	5.0104	5.9880	4.7824	3.7144	4.4031
H15	2.7266	2.1585	3.9074	3.5729	1.0920	4.0740	4.3839	2.4770	3.0762	4.6854	4.4644	3.2894	4.4431	1.7663		1.7763	3.7144	3.9816	5.1559	5.0104	3.9816	5.1907
H16	3.4248	2.1664	4.5337	4.0764	1.0935	4.9366	5.2815	2.4671	2.4979	5.4377	4.6843	3.5716	4.6287	1.7635	1.7763		4.4031	5.1907	5.9299	5.9880	5.1559	5.9299
H17	2.7926	2.9084	2.1872	4.2084	3.8991	1.0923	4.9422	2.1491	3.6494	3.0667	2.5555	4.8373	4.5729	4.7824	3.7144	4.4031		1.7663	1.7635	4.7824	5.0104	5.9880
H18	2.7266	3.5729	2.1585	3.9074	4.3839	1.0920	4.0740	3.2894	4.4431	2.4770	3.0762	4.6854	4.4644	5.0104	3.9816	5.1907	1.7663		1.7763	3.7144	3.9816	5.1559
H19	3.4248	4.0764	2.1664	4.5337	5.2815	1.0935	4.9366	3.5716	4.6287	2.4671	2.4979	5.4377	4.6843	5.9880	5.1559	5.9299	1.7635	1.7763		4.4031	5.1907	5.9299
H20	2.7926	4.2084	2.9084	2.1872	4.9422	3.8991	1.0923	4.8373	4.5729	2.1491	3.6494	3.0667	2.5555	4.7824	5.0104	5.9880	4.7824	3.7144	4.4031		1.7663	1.7635
H21	2.7266	3.9074	3.5729	2.1585	4.0740	4.3839	1.0920	4.6854	4.4644	3.2894	4.4431	2.4770	3.0762	3.7144	3.9816	5.1559	5.0104	3.9816	5.1907	1.7663		1.7763
H22	3.4248	4.5337	4.0764	2.1664	4.9366	5.2815	1.0935	5.4377	4.6843	3.5716	4.6287	2.4671	2.4979	4.4031	5.1907	5.9299	5.9880	5.1559	5.9299	1.7635	1.7763

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.298	N1	C2	H8	108.156
N1	C2	H9	111.165	N1	C3	C6	112.298
N1	C3	H10	108.156	N1	C3	H11	111.165
N1	C4	C7	112.298	N1	C4	H12	108.156
N1	C4	H13	111.165	C2	N1	C3	110.984
C2	N1	C4	110.984	C2	C5	H14	112.172
C2	C5	H15	109.897	C2	C5	H16	110.432
C3	N1	C4	110.984	C3	C6	H17	112.172
C3	C6	H18	109.897	C3	C6	H19	110.432
C4	C7	H20	112.172	C4	C7	H21	109.897
C4	C7	H22	110.432	C5	C2	H8	108.298
C5	C2	H9	110.398	C6	C3	H10	108.298
C6	C3	H11	110.398	C7	C4	H12	108.298
C7	C4	H13	110.399	H8	C2	H9	106.274
H10	C3	H11	106.274	H12	C4	H13	106.274
H14	C5	H15	107.926	H14	C5	H16	107.570
H15	C5	H16	108.736	H17	C6	H18	107.926
H17	C6	H19	107.570	H18	C6	H19	108.736
H20	C7	H21	107.926	H20	C7	H22	107.570
H21	C7	H22	108.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)