CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-290.426403
Energy at 298.15K	-290.444049
HF Energy	-290.426403
Nuclear repulsion energy	337.496286

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	2941	79.31
2	A	3243	2933	12.45
3	A	3235	2925	23.52
4	A	3181	2877	8.19
5	A	3105	2808	248.95
6	A	1658	1500	8.87
7	A	1627	1471	0.01
8	A	1623	1468	3.22
9	A	1565	1416	13.65
10	A	1536	1389	0.08
11	A	1444	1306	6.83
12	A	1280	1157	12.24
13	A	1188	1075	4.55
14	A	1096	991	3.89
15	A	875	791	0.63
16	A	814	736	11.75
17	A	475	430	4.28
18	A	320	290	0.87
19	A	207	187	0.79
20	A	104	94	0.01
21	E	3263	2951	126.66
21	E	3263	2951	126.66
22	E	3242	2932	28.20
22	E	3242	2932	28.20
23	E	3226	2917	30.73
23	E	3226	2917	30.73
24	E	3181	2877	51.77
24	E	3181	2877	51.77
25	E	3092	2797	11.11
25	E	3092	2797	11.11
26	E	1653	1495	3.86
26	E	1653	1495	3.86
27	E	1634	1478	0.46
27	E	1634	1478	0.46
28	E	1623	1467	3.70
28	E	1623	1467	3.70
29	E	1562	1413	29.69
29	E	1562	1413	29.69
30	E	1527	1381	7.42
30	E	1527	1381	7.42
31	E	1457	1318	22.67
31	E	1457	1318	22.67
32	E	1356	1227	20.19
32	E	1356	1227	20.19
33	E	1199	1085	12.16
33	E	1199	1085	12.16
34	E	1176	1063	24.76
34	E	1176	1063	24.76
35	E	996	900	1.37
35	E	996	900	1.37
36	E	862	779	2.67
36	E	862	779	2.67
37	E	506	457	1.63
37	E	506	457	1.63
38	E	342	309	0.46
38	E	342	309	0.46
39	E	229	207	0.05
39	E	229	207	0.05
40	E	92	83	0.21
40	E	92	83	0.21

Unscaled Zero Point Vibrational Energy (zpe) 48130.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 43528.9 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 HF/6-311G*

A	B	C
0.07719	0.07719	0.04475

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

Geometric Data calculated at HF/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.052
C2	-0.315	1.361	0.463
C3	-1.021	-0.954	0.463
C4	1.336	-0.408	0.463
C5	0.285	2.416	-0.460
C6	-2.235	-0.962	-0.460
C7	1.950	-1.455	-0.460
H8	-1.391	1.481	0.454
H9	-0.001	1.543	1.495
H10	-0.587	-1.945	0.454
H11	-1.336	-0.772	1.495
H12	1.978	0.464	0.454
H13	1.336	-0.771	1.495
H14	1.368	2.379	-0.481
H15	-0.072	2.273	-1.474
H16	0.000	3.412	-0.133
H17	-2.744	-0.005	-0.481
H18	-1.933	-1.199	-1.474
H19	-2.955	-1.706	-0.133
H20	1.376	-2.374	-0.481
H21	2.005	-1.075	-1.474
H22	2.955	-1.706	-0.133

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		1.4563	1.4563	1.4563	2.4863	2.4863	2.4863	2.0713	2.1123	2.0713	2.1123	2.0713	2.1123	2.7958	2.7391	3.4173	2.7958	2.7391	3.4173	2.7958	2.7391	3.4173
C2	1.4563		2.4202	2.4202	1.5243	3.1516	3.7299	1.0825	1.0945	3.3177	2.5804	2.4627	2.8877	2.1818	2.1543	2.1588	2.9426	3.5946	4.0906	4.2080	3.8815	4.5231
C3	1.4563	2.4202		2.4202	3.7299	1.5243	3.1516	2.4627	2.8877	1.0825	1.0945	3.3177	2.5804	4.2080	3.8815	4.5231	2.1818	2.1543	2.1588	2.9426	3.5946	4.0906
C4	1.4563	2.4202	2.4202		3.1516	3.7299	1.5243	3.3177	2.5804	2.4627	2.8877	1.0825	1.0945	2.9426	3.5946	4.0906	4.2080	3.8815	4.5231	2.1818	2.1543	2.1588
C5	2.4863	1.5243	3.7299	3.1516		4.2140	4.2140	2.1254	2.1603	4.5407	4.0758	2.7414	3.8840	1.0843	1.0841	1.0862	3.8778	4.3605	5.2532	4.9135	4.0217	4.9226
C6	2.4863	3.1516	1.5243	3.7299	4.2140		4.2140	2.7414	3.8840	2.1254	2.1603	4.5407	4.0758	4.9135	4.0217	4.9226	1.0843	1.0841	1.0862	3.8778	4.3605	5.2532
C7	2.4863	3.7299	3.1516	1.5243	4.2140	4.2140		4.5407	4.0758	2.7414	3.8840	2.1254	2.1603	3.8778	4.3605	5.2532	4.9135	4.0217	4.9226	1.0843	1.0841	1.0862
H8	2.0713	1.0825	2.4627	3.3177	2.1254	2.7414	4.5407		1.7379	3.5194	2.4827	3.5194	3.6869	3.0485	2.4669	2.4512	2.2171	3.3456	3.5987	4.8372	4.6670	5.4214
H9	2.1123	1.0945	2.8877	2.5804	2.1603	3.8840	4.0758	1.7379		3.6869	2.6720	2.4827	2.6720	2.5456	3.0584	2.4793	3.7188	4.4793	4.6834	4.5985	4.4371	4.6843
H10	2.0713	3.3177	1.0825	2.4627	4.5407	2.1254	2.7414	3.5194	3.6869		1.7379	3.5194	2.4827	4.8372	4.6670	5.4214	3.0485	2.4669	2.4512	2.2171	3.3456	3.5987
H11	2.1123	2.5804	1.0945	2.8877	4.0758	2.1603	3.8840	2.4827	2.6720	1.7379		3.6869	2.6720	4.5985	4.4371	4.6843	2.5456	3.0584	2.4793	3.7188	4.4793	4.6834
H12	2.0713	2.4627	3.3177	1.0825	2.7414	4.5407	2.1254	3.5194	2.4827	3.5194	3.6869		1.7379	2.2171	3.3456	3.5987	4.8372	4.6669	5.4214	3.0485	2.4669	2.4512
H13	2.1123	2.8877	2.5804	1.0945	3.8840	4.0758	2.1603	3.6869	2.6720	2.4827	2.6720	1.7379		3.7188	4.4793	4.6834	4.5985	4.4371	4.6843	2.5456	3.0584	2.4793
H14	2.7958	2.1818	4.2080	2.9426	1.0843	4.9135	3.8778	3.0485	2.5456	4.8372	4.5985	2.2171	3.7188		1.7516	1.7493	4.7535	4.9682	5.9582	4.7535	3.6496	4.3965
H15	2.7391	2.1543	3.8815	3.5946	1.0841	4.0217	4.3605	2.4669	3.0584	4.6670	4.4371	3.3456	4.4793	1.7516		1.7605	3.6496	3.9398	5.0941	4.9682	3.9398	5.1764
H16	3.4173	2.1588	4.5231	4.0906	1.0862	4.9226	5.2532	2.4512	2.4793	5.4214	4.6843	3.5987	4.6834	1.7493	1.7605		4.3965	5.1764	5.9102	5.9582	5.0941	5.9102
H17	2.7958	2.9426	2.1818	4.2080	3.8778	1.0843	4.9135	2.2171	3.7188	3.0485	2.5456	4.8372	4.5985	4.7535	3.6496	4.3965		1.7516	1.7493	4.7535	4.9682	5.9582
H18	2.7391	3.5946	2.1543	3.8815	4.3605	1.0841	4.0217	3.3456	4.4793	2.4669	3.0584	4.6669	4.4371	4.9682	3.9398	5.1764	1.7516		1.7605	3.6496	3.9398	5.0941
H19	3.4173	4.0906	2.1588	4.5231	5.2532	1.0862	4.9226	3.5987	4.6834	2.4512	2.4793	5.4214	4.6843	5.9582	5.0941	5.9102	1.7493	1.7605		4.3965	5.1764	5.9102
H20	2.7958	4.2080	2.9426	2.1818	4.9135	3.8778	1.0843	4.8372	4.5985	2.2171	3.7188	3.0485	2.5456	4.7535	4.9682	5.9582	4.7535	3.6496	4.3965		1.7516	1.7493
H21	2.7391	3.8815	3.5946	2.1543	4.0217	4.3605	1.0841	4.6670	4.4371	3.3456	4.4793	2.4669	3.0584	3.6496	3.9398	5.0941	4.9682	3.9398	5.1764	1.7516		1.7605
H22	3.4173	4.5231	4.0906	2.1588	4.9226	5.2532	1.0862	5.4214	4.6843	3.5987	4.6834	2.4512	2.4793	4.3965	5.1764	5.9102	5.9582	5.0941	5.9102	1.7493	1.7605

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.035	N1	C2	H8	108.447
N1	C2	H9	111.009	N1	C3	C6	113.035
N1	C3	H10	108.447	N1	C3	H11	111.009
N1	C4	C7	113.035	N1	C4	H12	108.447
N1	C4	H13	111.009	C2	N1	C3	112.392
C2	N1	C4	112.392	C2	C5	H14	112.424
C2	C5	H15	110.220	C2	C5	H16	110.453
C3	N1	C4	112.392	C3	C6	H17	112.424
C3	C6	H18	110.220	C3	C6	H19	110.453
C4	C7	H20	112.424	C4	C7	H21	110.220
C4	C7	H22	110.453	C5	C2	H8	108.036
C5	C2	H9	110.074	C6	C3	H10	108.036
C6	C3	H11	110.074	C7	C4	H12	108.036
C7	C4	H13	110.074	H8	C2	H9	105.930
H10	C3	H11	105.930	H12	C4	H13	105.930
H14	C5	H15	107.768	H14	C5	H16	107.408
H15	C5	H16	108.426	H17	C6	H18	107.768
H17	C6	H19	107.408	H18	C6	H19	108.426
H20	C7	H21	107.768	H20	C7	H22	107.408
H21	C7	H22	108.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.404
2	C	-0.275
3	C	-0.275
4	C	-0.275
5	C	-0.591
6	C	-0.591
7	C	-0.591
8	H	0.206
9	H	0.182
10	H	0.206
11	H	0.182
12	H	0.206
13	H	0.182
14	H	0.203
15	H	0.211
16	H	0.199
17	H	0.203
18	H	0.211
19	H	0.199
20	H	0.203
21	H	0.211
22	H	0.199

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	0.709	0.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.076	0.000	0.000
y	0.000	-47.076	0.000
z	0.000	0.000	-49.307

Traceless
	x	y	z
x	1.115	0.000	0.000
y	0.000	1.115	0.000
z	0.000	0.000	-2.230

Polar
3z²-r²	-4.461
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	11.263	0.000	0.000
y	0.000	11.263	0.000
z	0.000	0.000	9.834

<r²> (average value of r²) Å²

<r²>	286.401
(<r²>)^1/2	16.923

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)