CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-292.364703
Energy at 298.15K	-292.381621
HF Energy	-292.364703
Nuclear repulsion energy	332.591240

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3022	86.50
2	A	3123	3003	6.44
3	A	3099	2979	0.38
4	A	3041	2923	7.64
5	A	2933	2820	270.07
6	A	1537	1477	14.46
7	A	1516	1457	0.14
8	A	1509	1451	4.29
9	A	1432	1377	18.70
10	A	1421	1366	1.08
11	A	1317	1266	1.02
12	A	1173	1127	12.86
13	A	1100	1058	4.33
14	A	1036	996	5.38
15	A	818	787	2.17
16	A	723	695	9.78
17	A	424	407	5.21
18	A	287	276	1.86
19	A	180	173	2.07
20	A	80	77	0.00
21	E	3145	3023	43.52
21	E	3145	3023	43.53
22	E	3128	3007	92.84
22	E	3128	3007	92.86
23	E	3098	2978	19.58
23	E	3098	2978	19.57
24	E	3040	2923	46.85
24	E	3040	2923	46.84
25	E	2918	2805	28.34
25	E	2918	2805	28.34
26	E	1533	1474	11.28
26	E	1533	1474	11.28
27	E	1524	1465	0.75
27	E	1524	1465	0.75
28	E	1508	1449	7.12
28	E	1508	1449	7.12
29	E	1432	1377	17.49
29	E	1432	1377	17.49
30	E	1407	1353	6.57
30	E	1407	1353	6.57
31	E	1329	1278	21.17
31	E	1329	1278	21.16
32	E	1243	1195	25.23
32	E	1243	1195	25.23
33	E	1114	1070	6.55
33	E	1114	1070	6.54
34	E	1099	1056	30.21
34	E	1099	1056	30.22
35	E	935	899	0.54
35	E	935	899	0.54
36	E	813	781	6.90
36	E	813	781	6.90
37	E	470	452	3.82
37	E	470	452	3.82
38	E	302	291	0.68
38	E	302	291	0.68
39	E	206	198	0.07
39	E	206	198	0.07
40	E	76	73	0.23
40	E	76	73	0.23

Unscaled Zero Point Vibrational Energy (zpe) 45265.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 43513.5 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 B3LYP/SDD

A	B	C
0.07511	0.07511	0.04322

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.049
C2	-0.343	1.387	0.453
C3	-1.030	-0.991	0.453
C4	1.373	-0.397	0.453
C5	0.302	2.455	-0.450
C6	-2.277	-0.966	-0.450
C7	1.975	-1.489	-0.450
H8	-1.432	1.498	0.394
H9	-0.067	1.577	1.513
H10	-0.581	-1.989	0.394
H11	-1.332	-0.846	1.513
H12	2.013	0.491	0.394
H13	1.399	-0.731	1.513
H14	1.398	2.411	-0.420
H15	-0.013	2.306	-1.490
H16	0.000	3.462	-0.131
H17	-2.787	0.005	-0.420
H18	-1.990	-1.164	-1.490
H19	-2.998	-1.731	-0.131
H20	1.389	-2.416	-0.420
H21	2.003	-1.142	-1.490
H22	2.998	-1.731	-0.131

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		1.4849	1.4849	1.4849	2.5233	2.5233	2.5233	2.1007	2.1523	2.1007	2.1523	2.1007	2.1523	2.8258	2.7722	3.4668	2.8258	2.7722	3.4668	2.8258	2.7722	3.4668
C2	1.4849		2.4749	2.4749	1.5402	3.1773	3.8027	1.0964	1.1112	3.3852	2.6625	2.5214	2.9395	2.1999	2.1745	2.1827	2.9401	3.6053	4.1370	4.2689	3.9592	4.6073
C3	1.4849	2.4749		2.4749	3.8027	1.5402	3.1773	2.5214	2.9395	1.0964	1.1112	3.3852	2.6625	4.2689	3.9592	4.6073	2.1999	2.1745	2.1827	2.9401	3.6053	4.1370
C4	1.4849	2.4749	2.4749		3.1773	3.8027	1.5402	3.3852	2.6625	2.5214	2.9395	1.0964	1.1112	2.9401	3.6053	4.1370	4.2689	3.9592	4.6073	2.1999	2.1745	2.1827
C5	2.5233	1.5402	3.8027	3.1773		4.2840	4.2840	2.1526	2.1820	4.6088	4.1738	2.7381	3.8994	1.0973	1.0962	1.0990	3.9421	4.4080	5.3398	4.9906	4.1123	4.9896
C6	2.5233	3.1773	1.5402	3.8027	4.2840		4.2840	2.7381	3.8994	2.1526	2.1820	4.6088	4.1738	4.9906	4.1123	4.9896	1.0973	1.0962	1.0990	3.9421	4.4080	5.3398
C7	2.5233	3.8027	3.1773	1.5402	4.2840	4.2840		4.6088	4.1738	2.7381	3.8994	2.1526	2.1820	3.9421	4.4080	5.3398	4.9906	4.1123	4.9896	1.0973	1.0962	1.0990
H8	2.1007	1.0964	2.5214	3.3852	2.1526	2.7381	4.6088		1.7673	3.5893	2.5996	3.5893	3.7727	3.0825	2.4926	2.4867	2.1737	3.3082	3.6268	4.8924	4.7239	5.5071
H9	2.1523	1.1112	2.9395	2.6625	2.1820	3.8994	4.1738	1.7673		3.7727	2.7334	2.5996	2.7334	2.5643	3.0904	2.5020	3.6882	4.4976	4.7155	4.6684	4.5487	4.7997
H10	2.1007	3.3852	1.0964	2.5214	4.6088	2.1526	2.7381	3.5893	3.7727		1.7673	3.5893	2.5996	4.8924	4.7239	5.5071	3.0825	2.4926	2.4867	2.1737	3.3082	3.6268
H11	2.1523	2.6625	1.1112	2.9395	4.1738	2.1820	3.8994	2.5996	2.7334	1.7673		3.7727	2.7334	4.6684	4.5487	4.7997	2.5643	3.0904	2.5020	3.6882	4.4976	4.7155
H12	2.1007	2.5214	3.3852	1.0964	2.7381	4.6088	2.1526	3.5893	2.5996	3.5893	3.7727		1.7673	2.1737	3.3082	3.6268	4.8924	4.7239	5.5071	3.0825	2.4926	2.4867
H13	2.1523	2.9395	2.6625	1.1112	3.8994	4.1738	2.1820	3.7727	2.7334	2.5996	2.7334	1.7673		3.6882	4.4976	4.7155	4.6684	4.5487	4.7997	2.5643	3.0904	2.5020
H14	2.8258	2.1999	4.2689	2.9401	1.0973	4.9906	3.9421	3.0825	2.5643	4.8924	4.6684	2.1737	3.6882		1.7735	1.7727	4.8264	5.0400	6.0466	4.8264	3.7591	4.4498
H15	2.7722	2.1745	3.9592	3.6053	1.0962	4.1123	4.4080	2.4926	3.0904	4.7239	4.5487	3.3082	4.4976	1.7735		1.7846	3.7591	3.9937	5.2015	5.0400	3.9937	5.2164
H16	3.4668	2.1827	4.6073	4.1370	1.0990	4.9896	5.3398	2.4867	2.5020	5.5071	4.7997	3.6268	4.7155	1.7727	1.7846		4.4498	5.2164	5.9965	6.0466	5.2015	5.9965
H17	2.8258	2.9401	2.1999	4.2689	3.9421	1.0973	4.9906	2.1737	3.6882	3.0825	2.5643	4.8924	4.6684	4.8264	3.7591	4.4498		1.7735	1.7727	4.8264	5.0400	6.0466
H18	2.7722	3.6053	2.1745	3.9592	4.4080	1.0962	4.1123	3.3082	4.4976	2.4926	3.0904	4.7239	4.5487	5.0400	3.9937	5.2164	1.7735		1.7846	3.7591	3.9937	5.2015
H19	3.4668	4.1370	2.1827	4.6073	5.3398	1.0990	4.9896	3.6268	4.7155	2.4867	2.5020	5.5071	4.7997	6.0466	5.2015	5.9965	1.7727	1.7846		4.4498	5.2164	5.9965
H20	2.8258	4.2689	2.9401	2.1999	4.9906	3.9421	1.0973	4.8924	4.6684	2.1737	3.6882	3.0825	2.5643	4.8264	5.0400	6.0466	4.8264	3.7591	4.4498		1.7735	1.7727
H21	2.7722	3.9592	3.6053	2.1745	4.1123	4.4080	1.0962	4.7239	4.5487	3.3082	4.4976	2.4926	3.0904	3.7591	3.9937	5.2015	5.0400	3.9937	5.2164	1.7735		1.7846
H22	3.4668	4.6073	4.1370	2.1827	4.9896	5.3398	1.0990	5.5071	4.7997	3.6268	4.7155	2.4867	2.5020	4.4498	5.2164	5.9965	6.0466	5.2015	5.9965	1.7727	1.7846

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.036	N1	C2	H8	107.991
N1	C2	H9	111.188	N1	C3	C6	113.036
N1	C3	H10	107.991	N1	C3	H11	111.188
N1	C4	C7	113.036	N1	C4	H12	107.991
N1	C4	H13	111.188	C2	N1	C3	112.889
C2	N1	C4	112.889	C2	C5	H14	111.948
C2	C5	H15	109.995	C2	C5	H16	110.473
C3	N1	C4	112.889	C3	C6	H17	111.948
C3	C6	H18	109.995	C3	C6	H19	110.473
C4	C7	H20	111.948	C4	C7	H21	109.995
C4	C7	H22	110.473	C5	C2	H8	108.278
C5	C2	H9	109.707	C6	C3	H10	108.278
C6	C3	H11	109.707	C7	C4	H12	108.278
C7	C4	H13	109.707	H8	C2	H9	106.363
H10	C3	H11	106.363	H12	C4	H13	106.363
H14	C5	H15	107.908	H14	C5	H16	107.635
H15	C5	H16	108.778	H17	C6	H18	107.908
H17	C6	H19	107.634	H18	C6	H19	108.778
H20	C7	H21	107.908	H20	C7	H22	107.635
H21	C7	H22	108.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	N	-0.131
2	C	-0.266
3	C	-0.266
4	C	-0.266
5	C	-0.626
6	C	-0.626
7	C	-0.626
8	H	0.183
9	H	0.165
10	H	0.183
11	H	0.165
12	H	0.183
13	H	0.165
14	H	0.191
15	H	0.211
16	H	0.186
17	H	0.191
18	H	0.211
19	H	0.186
20	H	0.191
21	H	0.211
22	H	0.186

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.883	0.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.521	0.000	0.000
y	0.000	-45.521	0.000
z	0.000	0.000	-47.864

Traceless
	x	y	z
x	1.172	0.000	0.000
y	0.000	1.172	0.000
z	0.000	0.000	-2.343

Polar
3z²-r²	-4.686
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.290	0.000	0.000
y	0.000	11.290	0.000
z	0.000	0.000	9.258

<r²> (average value of r²) Å²

<r²>	293.280
(<r²>)^1/2	17.125

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)