CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-290.758420
Energy at 298.15K	-290.775471
HF Energy	-290.758420
Nuclear repulsion energy	335.386574

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3009	41.63
2	A	3148	2989	0.14
3	A	3124	2966	0.74
4	A	3079	2924	3.80
5	A	2972	2822	166.46
6	A	1581	1501	12.34
7	A	1558	1479	5.25
8	A	1549	1471	0.00
9	A	1458	1384	9.70
10	A	1440	1367	12.53
11	A	1353	1285	1.05
12	A	1193	1133	10.65
13	A	1115	1058	4.97
14	A	1027	975	2.92
15	A	842	800	2.64
16	A	734	697	11.30
17	A	417	396	4.72
18	A	310	294	2.28
19	A	173	164	1.12
20	A	69	66	0.03
21	E	3169	3009	16.62
21	E	3169	3009	16.62
22	E	3153	2994	54.97
22	E	3153	2994	54.97
23	E	3121	2964	12.18
23	E	3121	2964	12.18
24	E	3079	2924	22.47
24	E	3079	2924	22.47
25	E	2962	2812	15.00
25	E	2962	2812	14.99
26	E	1575	1496	7.57
26	E	1575	1496	7.57
27	E	1565	1486	6.01
27	E	1565	1486	6.01
28	E	1551	1473	1.82
28	E	1551	1473	1.82
29	E	1455	1381	14.62
29	E	1455	1381	14.62
30	E	1422	1350	4.49
30	E	1422	1350	4.49
31	E	1355	1287	23.57
31	E	1355	1287	23.57
32	E	1255	1192	24.10
32	E	1255	1192	24.10
33	E	1129	1072	8.33
33	E	1129	1072	8.33
34	E	1098	1043	28.37
34	E	1098	1043	28.37
35	E	945	897	0.68
35	E	945	897	0.68
36	E	831	789	5.15
36	E	831	789	5.15
37	E	477	453	4.40
37	E	477	453	4.40
38	E	296	281	0.85
38	E	296	281	0.85
39	E	220	209	0.01
39	E	220	209	0.01
40	E	84	80	0.41
40	E	84	80	0.41

Unscaled Zero Point Vibrational Energy (zpe) 45894.5 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 43581.4 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 mPW1PW91/3-21G*

A	B	C
0.07697	0.07697	0.04386

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.005
C2	0.352	1.370	-0.431
C3	1.010	-0.990	-0.431
C4	-1.362	-0.380	-0.431
C5	-0.356	2.433	0.415
C6	2.285	-0.908	0.415
C7	-1.929	-1.525	0.415
H8	1.431	1.488	-0.298
H9	0.137	1.524	-1.505
H10	0.573	-1.984	-0.298
H11	1.251	-0.881	-1.505
H12	-2.004	0.496	-0.298
H13	-1.388	-0.643	-1.505
H14	-1.440	2.411	0.270
H15	-0.145	2.245	1.471
H16	0.000	3.433	0.147
H17	2.808	0.042	0.270
H18	2.017	-0.997	1.471
H19	2.973	-1.717	0.147
H20	-1.368	-2.453	0.270
H21	-1.872	-1.248	1.471
H22	-2.973	-1.717	0.147

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		1.4798	1.4798	1.4798	2.4927	2.4927	2.4927	2.0868	2.1498	2.0868	2.1498	2.0868	2.1498	2.8211	2.6850	3.4360	2.8211	2.6850	3.4360	2.8211	2.6850	3.4360
C2	1.4798		2.4493	2.4493	1.5325	3.1046	3.7811	1.0936	1.1062	3.3629	2.6505	2.5168	2.8694	2.1885	2.1520	2.1718	2.8787	3.4622	4.0898	4.2499	3.9262	4.5735
C3	1.4798	2.4493		2.4493	3.7811	1.5325	3.1046	2.5168	2.8694	1.0936	1.1062	3.3629	2.6505	4.2499	3.9262	4.5735	2.1885	2.1520	2.1718	2.8787	3.4622	4.0898
C4	1.4798	2.4493	2.4493		3.1046	3.7811	1.5325	3.3629	2.6505	2.5168	2.8694	1.0936	1.1062	2.8787	3.4622	4.0898	4.2499	3.9262	4.5735	2.1885	2.1520	2.1718
C5	2.4927	1.5325	3.7811	3.1046		4.2587	4.2587	2.1441	2.1811	4.5690	4.1534	2.6416	3.7701	1.0940	1.0930	1.0950	3.9689	4.3019	5.3266	4.9916	4.1183	4.9131
C6	2.4927	3.1046	1.5325	3.7811	4.2587		4.2587	2.6416	3.7701	2.1441	2.1811	4.5690	4.1534	4.9916	4.1183	4.9131	1.0940	1.0930	1.0950	3.9689	4.3019	5.3266
C7	2.4927	3.7811	3.1046	1.5325	4.2587	4.2587		4.5690	4.1534	2.6416	3.7701	2.1441	2.1811	3.9689	4.3019	5.3266	4.9916	4.1183	4.9131	1.0940	1.0930	1.0950
H8	2.0868	1.0936	2.5168	3.3629	2.1441	2.6416	4.5690		1.7698	3.5760	2.6645	3.5760	3.7346	3.0694	2.4877	2.4559	2.0762	3.1059	3.5837	4.8672	4.6395	5.4650
H9	2.1498	1.1062	2.8694	2.6505	2.1811	3.7701	4.1534	1.7698		3.7346	2.6500	2.6645	2.6500	2.5351	3.0752	2.5286	3.5330	4.3293	4.6121	4.6077	4.5361	4.7859
H10	2.0868	3.3629	1.0936	2.5168	4.5690	2.1441	2.6416	3.5760	3.7346		1.7698	3.5760	2.6645	4.8672	4.6395	5.4650	3.0694	2.4877	2.4559	2.0762	3.1059	3.5837
H11	2.1498	2.6505	1.1062	2.8694	4.1534	2.1811	3.7701	2.6645	2.6500	1.7698		3.7346	2.6500	4.6077	4.5361	4.7859	2.5351	3.0752	2.5286	3.5330	4.3293	4.6121
H12	2.0868	2.5168	3.3629	1.0936	2.6416	4.5690	2.1441	3.5760	2.6645	3.5760	3.7346		1.7698	2.0762	3.1059	3.5837	4.8672	4.6395	5.4650	3.0694	2.4877	2.4559
H13	2.1498	2.8694	2.6505	1.1062	3.7701	4.1534	2.1811	3.7346	2.6500	2.6645	2.6500	1.7698		3.5330	4.3293	4.6121	4.6077	4.5361	4.7859	2.5351	3.0752	2.5286
H14	2.8211	2.1885	4.2499	2.8787	1.0940	4.9916	3.9689	3.0694	2.5351	4.8672	4.6077	2.0762	3.5330		1.7742	1.7700	4.8647	5.0007	6.0441	4.8647	3.8755	4.4050
H15	2.6850	2.1520	3.9262	3.4622	1.0930	4.1183	4.3019	2.4877	3.0752	4.6395	4.5361	3.1059	4.3293	1.7742		1.7849	3.8755	3.8962	5.2123	5.0007	3.8962	5.0442
H16	3.4360	2.1718	4.5735	4.0898	1.0950	4.9131	5.3266	2.4559	2.5286	5.4650	4.7859	3.5837	4.6121	1.7700	1.7849		4.4050	5.0442	5.9462	6.0441	5.2123	5.9462
H17	2.8211	2.8787	2.1885	4.2499	3.9689	1.0940	4.9916	2.0762	3.5330	3.0694	2.5351	4.8672	4.6077	4.8647	3.8755	4.4050		1.7742	1.7700	4.8647	5.0007	6.0441
H18	2.6850	3.4622	2.1520	3.9262	4.3019	1.0930	4.1183	3.1059	4.3293	2.4877	3.0752	4.6395	4.5361	5.0007	3.8962	5.0442	1.7742		1.7849	3.8755	3.8962	5.2123
H19	3.4360	4.0898	2.1718	4.5735	5.3266	1.0950	4.9131	3.5837	4.6121	2.4559	2.5286	5.4650	4.7859	6.0441	5.2123	5.9462	1.7700	1.7849		4.4050	5.0442	5.9462
H20	2.8211	4.2499	2.8787	2.1885	4.9916	3.9689	1.0940	4.8672	4.6077	2.0762	3.5330	3.0694	2.5351	4.8647	5.0007	6.0441	4.8647	3.8755	4.4050		1.7742	1.7700
H21	2.6850	3.9262	3.4622	2.1520	4.1183	4.3019	1.0930	4.6395	4.5361	3.1059	4.3293	2.4877	3.0752	3.8755	3.8962	5.2123	5.0007	3.8962	5.0442	1.7742		1.7849
H22	3.4360	4.5735	4.0898	2.1718	4.9131	5.3266	1.0950	5.4650	4.7859	3.5837	4.6121	2.4559	2.5286	4.4050	5.0442	5.9462	6.0441	5.2123	5.9462	1.7700	1.7849

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.675	N1	C2	H8	107.413
N1	C2	H9	111.652	N1	C3	C6	111.675
N1	C3	H10	107.413	N1	C3	H11	111.652
N1	C4	C7	111.675	N1	C4	H12	107.413
N1	C4	H13	111.652	C2	N1	C3	111.698
C2	N1	C4	111.698	C2	C5	H14	111.781
C2	C5	H15	108.954	C2	C5	H16	110.383
C3	N1	C4	111.698	C3	C6	H17	111.781
C3	C6	H18	108.954	C3	C6	H19	110.383
C4	C7	H20	111.781	C4	C7	H21	108.954
C4	C7	H22	110.383	C5	C2	H8	108.300
C5	C2	H9	110.459	C6	C3	H10	108.300
C6	C3	H11	110.459	C7	C4	H12	108.300
C7	C4	H13	110.459	H8	C2	H9	107.130
H10	C3	H11	107.129	H12	C4	H13	107.130
H14	C5	H15	108.434	H14	C5	H16	107.916
H15	C5	H16	109.324	H17	C6	H18	108.435
H17	C6	H19	107.916	H18	C6	H19	109.324
H20	C7	H21	108.435	H20	C7	H22	107.916
H21	C7	H22	109.324

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.502
2	C	-0.267
3	C	-0.267
4	C	-0.267
5	C	-0.627
6	C	-0.627
7	C	-0.627
8	H	0.227
9	H	0.188
10	H	0.227
11	H	0.188
12	H	0.227
13	H	0.188
14	H	0.211
15	H	0.229
16	H	0.206
17	H	0.211
18	H	0.229
19	H	0.206
20	H	0.211
21	H	0.229
22	H	0.206

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	-0.665	0.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.553	0.000	0.000
y	0.000	-45.553	0.000
z	0.000	0.000	-48.173

Traceless
	x	y	z
x	1.310	0.000	0.000
y	0.000	1.310	0.000
z	0.000	0.000	-2.620

Polar
3z²-r²	-5.240
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	10.796	0.000	0.000
y	0.000	10.796	0.000
z	0.000	0.000	8.889

<r²> (average value of r²) Å²

<r²>	288.110
(<r²>)^1/2	16.974

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)