CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-291.486209
Energy at 298.15K	-291.503611
HF Energy	-290.394706
Nuclear repulsion energy	337.829938

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3031	36.41
2	A	3226	3015	5.68
3	A	3181	2973	1.79
4	A	3135	2929	5.62
5	A	3034	2835	163.25
6	A	1573	1470	7.12
7	A	1555	1453	1.17
8	A	1546	1445	0.72
9	A	1472	1376	14.65
10	A	1448	1353	0.49
11	A	1355	1266	3.41
12	A	1214	1135	9.41
13	A	1127	1053	1.56
14	A	1067	997	7.20
15	A	839	784	0.13
16	A	775	724	10.85
17	A	454	424	3.39
18	A	318	297	0.79
19	A	203	190	0.63
20	A	104	97	0.01
21	E	3245	3032	21.26
21	E	3245	3032	21.26
22	E	3228	3017	42.52
22	E	3228	3017	42.52
23	E	3182	2973	28.15
23	E	3182	2973	28.15
24	E	3135	2929	22.98
24	E	3135	2929	22.98
25	E	3027	2828	12.80
25	E	3027	2828	12.80
26	E	1570	1467	3.03
26	E	1570	1467	3.03
27	E	1561	1459	1.72
27	E	1561	1459	1.72
28	E	1546	1445	1.22
28	E	1546	1445	1.22
29	E	1470	1373	17.53
29	E	1470	1373	17.53
30	E	1430	1337	9.55
30	E	1430	1337	9.55
31	E	1366	1277	19.47
31	E	1366	1277	19.47
32	E	1278	1194	17.88
32	E	1278	1194	17.88
33	E	1143	1068	8.94
33	E	1143	1068	8.94
34	E	1128	1054	18.55
34	E	1128	1054	18.55
35	E	962	899	1.81
35	E	962	899	1.81
36	E	824	770	2.27
36	E	824	770	2.27
37	E	485	453	2.41
37	E	485	453	2.41
38	E	327	305	0.44
38	E	327	305	0.44
39	E	230	215	0.03
39	E	230	215	0.03
40	E	96	90	0.21
40	E	96	90	0.21

Unscaled Zero Point Vibrational Energy (zpe) 46667.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 43606.3 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/6-31G**

A	B	C
0.07776	0.07776	0.04465

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.013
C2	0.334	1.351	-0.445
C3	1.003	-0.964	-0.445
C4	-1.336	-0.386	-0.445
C5	-0.293	2.423	0.430
C6	2.245	-0.958	0.430
C7	-1.952	-1.466	0.430
H8	1.416	1.462	-0.403
H9	0.048	1.494	-1.498
H10	0.559	-1.957	-0.403
H11	1.270	-0.788	-1.498
H12	-1.974	0.495	-0.403
H13	-1.318	-0.706	-1.498
H14	-1.380	2.377	0.415
H15	0.036	2.296	1.458
H16	0.000	3.415	0.087
H17	2.749	0.006	0.415
H18	1.970	-1.179	1.458
H19	2.957	-1.707	0.087
H20	-1.369	-2.383	0.415
H21	-2.006	-1.117	1.458
H22	-2.957	-1.707	0.087

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		1.4644	1.4644	1.4644	2.4765	2.4765	2.4765	2.0774	2.1258	2.0774	2.1258	2.0774	2.1258	2.7779	2.7130	3.4153	2.7779	2.7130	3.4153	2.7779	2.7130	3.4153
C2	1.4644		2.4096	2.4096	1.5194	3.1223	3.7310	1.0889	1.1014	3.3159	2.5620	2.4618	2.8403	2.1744	2.1451	2.1571	2.8946	3.5634	4.0640	4.1929	3.8963	4.5233
C3	1.4644	2.4096		2.4096	3.7310	1.5194	3.1223	2.4618	2.8403	1.0889	1.1014	3.3159	2.5620	4.1929	3.8963	4.5233	2.1744	2.1451	2.1571	2.8946	3.5634	4.0640
C4	1.4644	2.4096	2.4096		3.1223	3.7310	1.5194	3.3159	2.5620	2.4618	2.8403	1.0889	1.1014	2.8946	3.5634	4.0640	4.1929	3.8963	4.5233	2.1744	2.1451	2.1571
C5	2.4765	1.5194	3.7310	3.1223		4.2281	4.2281	2.1302	2.1675	4.5398	4.0595	2.6904	3.8160	1.0876	1.0870	1.0890	3.8852	4.3769	5.2673	4.9258	4.0649	4.9271
C6	2.4765	3.1223	1.5194	3.7310	4.2281		4.2281	2.6904	3.8160	2.1302	2.1675	4.5398	4.0595	4.9258	4.0649	4.9271	1.0876	1.0870	1.0890	3.8852	4.3769	5.2673
C7	2.4765	3.7310	3.1223	1.5194	4.2281	4.2281		4.5398	4.0595	2.6904	3.8160	2.1302	2.1675	3.8852	4.3769	5.2673	4.9258	4.0649	4.9271	1.0876	1.0870	1.0890
H8	2.0774	1.0889	2.4618	3.3159	2.1302	2.6904	4.5398		1.7533	3.5256	2.5077	3.5256	3.6574	3.0530	2.4616	2.4606	2.1365	3.2780	3.5582	4.8181	4.6715	5.4229
H9	2.1258	1.1014	2.8403	2.5620	2.1675	3.8160	4.0595	1.7533		3.6574	2.5896	2.5077	2.5896	2.5454	3.0631	2.4904	3.6292	4.4253	4.6073	4.5504	4.4470	4.6681
H10	2.0774	3.3159	1.0889	2.4618	4.5398	2.1302	2.6904	3.5256	3.6574		1.7533	3.5256	2.5077	4.8181	4.6715	5.4229	3.0530	2.4616	2.4606	2.1365	3.2781	3.5582
H11	2.1258	2.5620	1.1014	2.8403	4.0595	2.1675	3.8160	2.5077	2.5896	1.7533		3.6574	2.5896	4.5504	4.4470	4.6681	2.5454	3.0631	2.4904	3.6292	4.4253	4.6073
H12	2.0774	2.4618	3.3159	1.0889	2.6904	4.5398	2.1302	3.5256	2.5077	3.5256	3.6574		1.7533	2.1365	3.2780	3.5582	4.8181	4.6715	5.4229	3.0530	2.4616	2.4607
H13	2.1258	2.8403	2.5620	1.1014	3.8160	4.0595	2.1675	3.6574	2.5896	2.5077	2.5896	1.7533		3.6292	4.4253	4.6073	4.5504	4.4470	4.6681	2.5454	3.0631	2.4904
H14	2.7779	2.1744	4.1929	2.8946	1.0876	4.9258	3.8852	3.0530	2.5454	4.8181	4.5504	2.1365	3.6292		1.7602	1.7572	4.7606	4.9955	5.9664	4.7606	3.6995	4.3907
H15	2.7130	2.1451	3.8963	3.5634	1.0870	4.0649	4.3769	2.4616	3.0631	4.6715	4.4470	3.2780	4.4253	1.7602		1.7701	3.6995	3.9768	5.1416	4.9955	3.9768	5.1829
H16	3.4153	2.1571	4.5233	4.0640	1.0890	4.9271	5.2673	2.4606	2.4904	5.4229	4.6681	3.5582	4.6073	1.7572	1.7701		4.3907	5.1829	5.9141	5.9664	5.1416	5.9141
H17	2.7779	2.8946	2.1744	4.1929	3.8852	1.0876	4.9258	2.1365	3.6292	3.0530	2.5454	4.8181	4.5504	4.7606	3.6995	4.3907		1.7602	1.7572	4.7606	4.9956	5.9664
H18	2.7130	3.5634	2.1451	3.8963	4.3769	1.0870	4.0649	3.2780	4.4253	2.4616	3.0631	4.6715	4.4470	4.9955	3.9768	5.1829	1.7602		1.7701	3.6995	3.9768	5.1416
H19	3.4153	4.0640	2.1571	4.5233	5.2673	1.0890	4.9271	3.5582	4.6073	2.4606	2.4904	5.4229	4.6681	5.9664	5.1416	5.9141	1.7572	1.7701		4.3907	5.1829	5.9141
H20	2.7779	4.1929	2.8946	2.1744	4.9258	3.8852	1.0876	4.8181	4.5504	2.1365	3.6292	3.0530	2.5454	4.7606	4.9955	5.9664	4.7606	3.6995	4.3907		1.7602	1.7572
H21	2.7130	3.8963	3.5634	2.1451	4.0649	4.3769	1.0870	4.6715	4.4470	3.2781	4.4253	2.4616	3.0631	3.6995	3.9768	5.1416	4.9956	3.9768	5.1829	1.7602		1.7701
H22	3.4153	4.5233	4.0640	2.1571	4.9271	5.2673	1.0890	5.4229	4.6681	3.5582	4.6073	2.4607	2.4904	4.3907	5.1829	5.9141	5.9664	5.1416	5.9141	1.7572	1.7701

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.180	N1	C2	H8	107.995
N1	C2	H9	111.104	N1	C3	C6	112.180
N1	C3	H10	107.995	N1	C3	H11	111.104
N1	C4	C7	112.180	N1	C4	H12	107.995
N1	C4	H13	111.104	C2	N1	C3	110.716
C2	N1	C4	110.716	C2	C5	H14	111.975
C2	C5	H15	109.661	C2	C5	H16	110.491
C3	N1	C4	110.716	C3	C6	H17	111.976
C3	C6	H18	109.661	C3	C6	H19	110.491
C4	C7	H20	111.975	C4	C7	H21	109.661
C4	C7	H22	110.491	C5	C2	H8	108.378
C5	C2	H9	110.584	C6	C3	H10	108.378
C6	C3	H11	110.584	C7	C4	H12	108.378
C7	C4	H13	110.584	H8	C2	H9	106.355
H10	C3	H11	106.355	H12	C4	H13	106.355
H14	C5	H15	108.086	H14	C5	H16	107.663
H15	C5	H16	108.873	H17	C6	H18	108.086
H17	C6	H19	107.663	H18	C6	H19	108.873
H20	C7	H21	108.086	H20	C7	H22	107.663
H21	C7	H22	108.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)