CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-291.281501
Energy at 298.15K	-291.299046
HF Energy	-290.426169
Nuclear repulsion energy	338.119839

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	2995	56.12
2	A	3222	2982	13.67
3	A	3212	2972	0.18
4	A	3154	2918	7.42
5	A	3072	2843	207.65
6	A	1610	1490	12.56
7	A	1581	1463	0.02
8	A	1577	1459	3.52
9	A	1517	1404	16.08
10	A	1490	1379	0.68
11	A	1402	1297	6.01
12	A	1245	1152	12.32
13	A	1156	1070	3.21
14	A	1093	1012	6.88
15	A	858	794	0.62
16	A	802	742	11.06
17	A	469	434	3.88
18	A	318	294	0.88
19	A	206	190	0.67
20	A	106	98	0.01
21	E	3241	2999	67.99
21	E	3241	2999	67.99
22	E	3227	2986	42.79
22	E	3227	2986	42.79
23	E	3206	2966	18.29
23	E	3206	2966	18.29
24	E	3153	2918	33.26
24	E	3153	2918	33.26
25	E	3062	2833	11.22
25	E	3062	2833	11.22
26	E	1606	1486	6.32
26	E	1606	1486	6.32
27	E	1589	1470	0.73
27	E	1589	1470	0.73
28	E	1576	1458	4.59
28	E	1576	1458	4.59
29	E	1514	1401	29.22
29	E	1514	1401	29.22
30	E	1482	1371	4.39
30	E	1482	1371	4.39
31	E	1415	1309	20.72
31	E	1415	1309	20.72
32	E	1321	1222	20.79
32	E	1321	1222	20.79
33	E	1173	1085	17.28
33	E	1173	1085	17.28
34	E	1159	1072	11.52
34	E	1159	1072	11.52
35	E	984	910	1.20
35	E	984	910	1.20
36	E	840	777	2.76
36	E	840	777	2.76
37	E	498	461	2.04
37	E	498	461	2.04
38	E	335	310	0.49
38	E	335	310	0.49
39	E	225	209	0.05
39	E	225	209	0.05
40	E	95	88	0.22
40	E	95	88	0.22

Unscaled Zero Point Vibrational Energy (zpe) 47361.8 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 43823.8 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 CISD/6-311G*

A	B	C
0.07767	0.07767	0.04486

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

Geometric Data calculated at CISD/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.024
C2	-0.321	1.353	0.455
C3	-1.011	-0.955	0.455
C4	1.332	-0.398	0.455
C5	0.285	2.416	-0.447
C6	-2.235	-0.962	-0.447
C7	1.950	-1.455	-0.447
H8	-1.400	1.469	0.438
H9	-0.013	1.516	1.496
H10	-0.572	-1.947	0.438
H11	-1.306	-0.769	1.496
H12	1.972	0.478	0.438
H13	1.319	-0.746	1.496
H14	1.370	2.374	-0.461
H15	-0.067	2.282	-1.466
H16	0.000	3.411	-0.110
H17	-2.741	-0.001	-0.461
H18	-1.943	-1.199	-1.466
H19	-2.954	-1.705	-0.110
H20	1.371	-2.373	-0.461
H21	2.010	-1.083	-1.466
H22	2.954	-1.705	-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		1.4558	1.4558	1.4558	2.4781	2.4781	2.4781	2.0714	2.1129	2.0714	2.1129	2.0714	2.1129	2.7835	2.7267	3.4132	2.7835	2.7267	3.4132	2.7835	2.7267	3.4132
C2	1.4558		2.4087	2.4087	1.5201	3.1358	3.7222	1.0856	1.0980	3.3100	2.5612	2.4548	2.8607	2.1774	2.1489	2.1576	2.9200	3.5825	4.0747	4.1939	3.8807	4.5163
C3	1.4558	2.4087		2.4087	3.7222	1.5201	3.1358	2.4548	2.8607	1.0856	1.0980	3.3100	2.5612	4.1939	3.8807	4.5163	2.1774	2.1489	2.1576	2.9200	3.5825	4.0747
C4	1.4558	2.4087	2.4087		3.1358	3.7222	1.5201	3.3100	2.5612	2.4548	2.8607	1.0856	1.0980	2.9200	3.5826	4.0747	4.1939	3.8807	4.5163	2.1774	2.1489	2.1576
C5	2.4781	1.5201	3.7222	3.1358		4.2138	4.2138	2.1262	2.1623	4.5341	4.0565	2.7182	3.8535	1.0863	1.0860	1.0879	3.8722	4.3671	5.2522	4.9112	4.0325	4.9217
C6	2.4781	3.1358	1.5201	3.7222	4.2138		4.2138	2.7182	3.8535	2.1262	2.1623	4.5341	4.0565	4.9112	4.0325	4.9217	1.0863	1.0860	1.0879	3.8722	4.3671	5.2522
C7	2.4781	3.7222	3.1358	1.5201	4.2138	4.2138		4.5341	4.0565	2.7182	3.8535	2.1262	2.1623	3.8722	4.3671	5.2522	4.9112	4.0325	4.9217	1.0863	1.0860	1.0879
H8	2.0714	1.0856	2.4548	3.3100	2.1262	2.7182	4.5341		1.7450	3.5154	2.4776	3.5154	3.6640	3.0501	2.4631	2.4559	2.1831	3.3228	3.5763	4.8222	4.6662	5.4162
H9	2.1129	1.0980	2.8607	2.5612	2.1623	3.8535	4.0565	1.7450		3.6640	2.6257	2.4776	2.6257	2.5457	3.0601	2.4838	3.6838	4.4576	4.6477	4.5688	4.4299	4.6646
H10	2.0714	3.3100	1.0856	2.4548	4.5341	2.1262	2.7182	3.5154	3.6640		1.7450	3.5154	2.4776	4.8222	4.6662	5.4162	3.0501	2.4631	2.4559	2.1831	3.3228	3.5763
H11	2.1129	2.5612	1.0980	2.8607	4.0565	2.1623	3.8535	2.4776	2.6257	1.7450		3.6640	2.6257	4.5688	4.4299	4.6646	2.5457	3.0601	2.4839	3.6838	4.4576	4.6477
H12	2.0714	2.4548	3.3100	1.0856	2.7182	4.5341	2.1262	3.5154	2.4776	3.5154	3.6640		1.7450	2.1831	3.3228	3.5763	4.8222	4.6662	5.4162	3.0501	2.4631	2.4559
H13	2.1129	2.8607	2.5612	1.0980	3.8535	4.0565	2.1623	3.6640	2.6257	2.4776	2.6257	1.7450		3.6838	4.4576	4.6477	4.5688	4.4299	4.6646	2.5457	3.0601	2.4838
H14	2.7835	2.1774	4.1939	2.9200	1.0863	4.9112	3.8722	3.0501	2.5457	4.8222	4.5688	2.1831	3.6838		1.7558	1.7535	4.7473	4.9753	5.9546	4.7473	3.6567	4.3899
H15	2.7267	2.1489	3.8807	3.5826	1.0860	4.0325	4.3671	2.4631	3.0601	4.6662	4.4299	3.3228	4.4576	1.7558		1.7652	3.6567	3.9550	5.1062	4.9753	3.9550	5.1831
H16	3.4132	2.1576	4.5163	4.0747	1.0879	4.9217	5.2522	2.4559	2.4838	5.4162	4.6646	3.5763	4.6477	1.7535	1.7652		4.3899	5.1831	5.9073	5.9546	5.1062	5.9073
H17	2.7835	2.9200	2.1774	4.1939	3.8722	1.0863	4.9112	2.1831	3.6838	3.0501	2.5457	4.8222	4.5688	4.7473	3.6567	4.3899		1.7558	1.7535	4.7473	4.9753	5.9546
H18	2.7267	3.5825	2.1489	3.8807	4.3671	1.0860	4.0325	3.3228	4.4576	2.4631	3.0601	4.6662	4.4299	4.9753	3.9550	5.1831	1.7558		1.7652	3.6567	3.9550	5.1062
H19	3.4132	4.0747	2.1576	4.5163	5.2522	1.0879	4.9217	3.5763	4.6477	2.4559	2.4839	5.4162	4.6646	5.9546	5.1062	5.9073	1.7535	1.7652		4.3899	5.1831	5.9073
H20	2.7835	4.1939	2.9200	2.1774	4.9112	3.8722	1.0863	4.8222	4.5688	2.1831	3.6838	3.0501	2.5457	4.7473	4.9753	5.9546	4.7473	3.6567	4.3899		1.7558	1.7535
H21	2.7267	3.8807	3.5825	2.1489	4.0325	4.3671	1.0860	4.6662	4.4299	3.3228	4.4576	2.4631	3.0601	3.6567	3.9550	5.1062	4.9753	3.9550	5.1831	1.7558		1.7652
H22	3.4132	4.5163	4.0747	2.1576	4.9217	5.2522	1.0879	5.4162	4.6646	3.5763	4.6477	2.4559	2.4838	4.3899	5.1831	5.9073	5.9546	5.1062	5.9073	1.7535	1.7652

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.744	N1	C2	H8	108.308
N1	C2	H9	110.881	N1	C3	C6	112.744
N1	C3	H10	108.308	N1	C3	H11	110.881
N1	C4	C7	112.744	N1	C4	H12	108.308
N1	C4	H13	110.881	C2	N1	C3	111.643
C2	N1	C4	111.643	C2	C5	H14	112.248
C2	C5	H15	109.974	C2	C5	H16	110.550
C3	N1	C4	111.643	C3	C6	H17	112.248
C3	C6	H18	109.974	C3	C6	H19	110.550
C4	C7	H20	112.248	C4	C7	H21	109.974
C4	C7	H22	110.550	C5	C2	H8	108.211
C5	C2	H9	110.327	C6	C3	H10	108.211
C6	C3	H11	110.327	C7	C4	H12	108.211
C7	C4	H13	110.327	H8	C2	H9	106.091
H10	C3	H11	106.091	H12	C4	H13	106.091
H14	C5	H15	107.855	H14	C5	H16	107.512
H15	C5	H16	108.578	H17	C6	H18	107.855
H17	C6	H19	107.512	H18	C6	H19	108.578
H20	C7	H21	107.855	H20	C7	H22	107.512
H21	C7	H22	108.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)