CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-291.439618
Energy at 298.15K	-291.456976
HF Energy	-290.424783
Nuclear repulsion energy	337.003482

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3023	36.61
2	A	3165	3008	7.51
3	A	3133	2977	0.57
4	A	3080	2927	7.02
5	A	2986	2837	190.55
6	A	1551	1474	16.50
7	A	1530	1454	0.97
8	A	1525	1449	1.61
9	A	1447	1375	22.24
10	A	1428	1357	0.06
11	A	1344	1277	4.76
12	A	1198	1138	10.41
13	A	1113	1058	1.44
14	A	1058	1005	9.66
15	A	830	789	0.21
16	A	770	732	11.97
17	A	458	435	3.14
18	A	310	294	0.84
19	A	205	195	0.48
20	A	111	106	0.01
21	E	3182	3024	28.64
21	E	3182	3024	28.64
22	E	3167	3010	43.22
22	E	3167	3010	43.22
23	E	3133	2977	22.20
23	E	3133	2977	22.20
24	E	3080	2927	27.06
24	E	3080	2927	27.06
25	E	2978	2830	13.23
25	E	2978	2830	13.23
26	E	1549	1472	9.30
26	E	1549	1472	9.30
27	E	1538	1462	2.00
27	E	1538	1462	2.00
28	E	1523	1448	3.94
28	E	1523	1448	3.94
29	E	1446	1374	21.33
29	E	1446	1374	21.33
30	E	1415	1345	4.52
30	E	1415	1345	4.52
31	E	1354	1287	17.42
31	E	1354	1287	17.42
32	E	1261	1198	20.41
32	E	1261	1198	20.41
33	E	1130	1074	9.91
33	E	1130	1074	9.91
34	E	1115	1059	20.51
34	E	1115	1059	20.51
35	E	951	904	1.35
35	E	951	904	1.35
36	E	812	772	2.97
36	E	812	772	2.97
37	E	483	459	2.48
37	E	483	459	2.48
38	E	326	310	0.50
38	E	326	310	0.50
39	E	220	209	0.06
39	E	220	209	0.06
40	E	98	93	0.24
40	E	98	93	0.24

Unscaled Zero Point Vibrational Energy (zpe) 45971.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 43687.1 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 MP2/6-311G*

A	B	C
0.07732	0.07732	0.04457

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.020
C2	-0.323	1.354	0.461
C3	-1.011	-0.956	0.461
C4	1.333	-0.397	0.461
C5	0.280	2.416	-0.452
C6	-2.233	-0.966	-0.452
C7	1.953	-1.451	-0.452
H8	-1.411	1.463	0.450
H9	-0.002	1.518	1.506
H10	-0.561	-1.953	0.450
H11	-1.314	-0.761	1.506
H12	1.972	0.490	0.450
H13	1.316	-0.758	1.506
H14	1.371	2.365	-0.473
H15	-0.085	2.277	-1.472
H16	0.000	3.418	-0.110
H17	-2.734	0.005	-0.473
H18	-1.929	-1.212	-1.472
H19	-2.960	-1.709	-0.110
H20	1.363	-2.370	-0.473
H21	2.014	-1.065	-1.472
H22	2.960	-1.709	-0.110

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		1.4594	1.4594	1.4594	2.4781	2.4781	2.4781	2.0768	2.1246	2.0768	2.1246	2.0768	2.1246	2.7778	2.7235	3.4202	2.7778	2.7235	3.4202	2.7778	2.7235	3.4202
C2	1.4594		2.4101	2.4101	1.5250	3.1402	3.7247	1.0936	1.1063	3.3151	2.5589	2.4514	2.8698	2.1823	2.1546	2.1658	2.9160	3.5913	4.0816	4.1922	3.8784	4.5253
C3	1.4594	2.4101		2.4101	3.7247	1.5250	3.1402	2.4514	2.8698	1.0936	1.1063	3.3151	2.5589	4.1922	3.8784	4.5253	2.1823	2.1546	2.1658	2.9160	3.5913	4.0816
C4	1.4594	2.4101	2.4101		3.1402	3.7247	1.5250	3.3151	2.5589	2.4514	2.8698	1.0936	1.1063	2.9160	3.5913	4.0816	4.1922	3.8784	4.5253	2.1823	2.1546	2.1658
C5	2.4781	1.5250	3.7247	3.1402		4.2134	4.2134	2.1404	2.1729	4.5401	4.0586	2.7176	3.8709	1.0927	1.0920	1.0944	3.8598	4.3688	5.2566	4.9074	4.0207	4.9312
C6	2.4781	3.1402	1.5250	3.7247	4.2134		4.2134	2.7176	3.8709	2.1404	2.1729	4.5401	4.0586	4.9074	4.0207	4.9312	1.0927	1.0920	1.0944	3.8598	4.3688	5.2566
C7	2.4781	3.7247	3.1402	1.5250	4.2134	4.2134		4.5401	4.0586	2.7176	3.8709	2.1404	2.1729	3.8598	4.3688	5.2566	4.9074	4.0207	4.9312	1.0927	1.0920	1.0944
H8	2.0768	1.0936	2.4514	3.3151	2.1404	2.7176	4.5401		1.7620	3.5194	2.4636	3.5194	3.6715	3.0666	2.4722	2.4751	2.1738	3.3338	3.5737	4.8196	4.6700	5.4288
H9	2.1246	1.1063	2.8698	2.5589	2.1729	3.8709	4.0586	1.7620		3.6715	2.6301	2.4636	2.6301	2.5531	3.0743	2.4941	3.6973	4.4766	4.6668	4.5714	4.4280	4.6691
H10	2.0768	3.3151	1.0936	2.4514	4.5401	2.1404	2.7176	3.5194	3.6715		1.7620	3.5194	2.4636	4.8196	4.6700	5.4288	3.0666	2.4722	2.4751	2.1738	3.3338	3.5737
H11	2.1246	2.5589	1.1063	2.8698	4.0586	2.1729	3.8709	2.4636	2.6301	1.7620		3.6715	2.6301	4.5714	4.4280	4.6691	2.5531	3.0743	2.4941	3.6973	4.4766	4.6668
H12	2.0768	2.4514	3.3151	1.0936	2.7176	4.5401	2.1404	3.5194	2.4636	3.5194	3.6715		1.7620	2.1738	3.3338	3.5737	4.8196	4.6700	5.4288	3.0666	2.4722	2.4751
H13	2.1246	2.8698	2.5589	1.1063	3.8709	4.0586	2.1729	3.6715	2.6301	2.4636	2.6301	1.7620		3.6973	4.4766	4.6668	4.5714	4.4280	4.6691	2.5531	3.0743	2.4941
H14	2.7778	2.1823	4.1922	2.9160	1.0927	4.9074	3.8598	3.0666	2.5531	4.8196	4.5714	2.1738	3.6973		1.7683	1.7663	4.7350	4.9686	5.9570	4.7350	3.6296	4.3876
H15	2.7235	2.1546	3.8784	3.5913	1.0920	4.0207	4.3688	2.4722	3.0743	4.6700	4.4280	3.3338	4.4766	1.7683		1.7784	3.6296	3.9463	5.0993	4.9686	3.9463	5.1972
H16	3.4202	2.1658	4.5253	4.0816	1.0944	4.9312	5.2566	2.4751	2.4941	5.4288	4.6691	3.5737	4.6668	1.7663	1.7784		4.3876	5.1972	5.9197	5.9570	5.0993	5.9197
H17	2.7778	2.9160	2.1823	4.1922	3.8598	1.0927	4.9074	2.1738	3.6973	3.0666	2.5531	4.8196	4.5714	4.7350	3.6296	4.3876		1.7683	1.7663	4.7350	4.9686	5.9570
H18	2.7235	3.5913	2.1546	3.8784	4.3688	1.0920	4.0207	3.3338	4.4766	2.4722	3.0743	4.6700	4.4280	4.9686	3.9463	5.1972	1.7683		1.7784	3.6296	3.9463	5.0993
H19	3.4202	4.0816	2.1658	4.5253	5.2566	1.0944	4.9312	3.5737	4.6668	2.4751	2.4941	5.4288	4.6691	5.9570	5.0993	5.9197	1.7663	1.7784		4.3876	5.1972	5.9197
H20	2.7778	4.1922	2.9160	2.1823	4.9074	3.8598	1.0927	4.8196	4.5714	2.1738	3.6973	3.0666	2.5531	4.7350	4.9686	5.9570	4.7350	3.6296	4.3876		1.7683	1.7663
H21	2.7235	3.8784	3.5913	2.1546	4.0207	4.3688	1.0920	4.6700	4.4280	3.3338	4.4766	2.4722	3.0743	3.6296	3.9463	5.0993	4.9686	3.9463	5.1972	1.7683		1.7784
H22	3.4202	4.5253	4.0816	2.1658	4.9312	5.2566	1.0944	5.4288	4.6691	3.5737	4.6668	2.4751	2.4941	4.3876	5.1972	5.9197	5.9570	5.0993	5.9197	1.7663	1.7784

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.252	N1	C2	H8	108.018
N1	C2	H9	111.056	N1	C3	C6	112.252
N1	C3	H10	108.018	N1	C3	H11	111.056
N1	C4	C7	112.252	N1	C4	H12	108.018
N1	C4	H13	111.056	C2	N1	C3	111.321
C2	N1	C4	111.321	C2	C5	H14	111.899
C2	C5	H15	109.728	C2	C5	H16	110.470
C3	N1	C4	111.321	C3	C6	H17	111.899
C3	C6	H18	109.728	C3	C6	H19	110.470
C4	C7	H20	111.899	C4	C7	H21	109.728
C4	C7	H22	110.470	C5	C2	H8	108.526
C5	C2	H9	110.323	C6	C3	H10	108.526
C6	C3	H11	110.323	C7	C4	H12	108.526
C7	C4	H13	110.323	H8	C2	H9	106.434
H10	C3	H11	106.434	H12	C4	H13	106.434
H14	C5	H15	108.077	H14	C5	H16	107.726
H15	C5	H16	108.852	H17	C6	H18	108.077
H17	C6	H19	107.726	H18	C6	H19	108.852
H20	C7	H21	108.077	H20	C7	H22	107.726
H21	C7	H22	108.852

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)