CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-292.416127
Energy at 298.15K	-292.433243
HF Energy	-292.416127
Nuclear repulsion energy	335.281469

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3005	61.52
2	A	3113	2990	2.34
3	A	3091	2969	0.12
4	A	3051	2930	8.21
5	A	2936	2819	203.98
6	A	1546	1484	7.20
7	A	1522	1462	1.52
8	A	1517	1456	0.93
9	A	1446	1389	13.92
10	A	1429	1372	0.13
11	A	1336	1283	2.70
12	A	1185	1138	9.40
13	A	1102	1058	3.70
14	A	1031	990	4.85
15	A	820	787	0.05
16	A	753	723	11.60
17	A	437	420	3.35
18	A	303	291	1.16
19	A	194	186	0.67
20	A	94	91	0.01
21	E	3130	3006	30.28
21	E	3130	3006	30.27
22	E	3117	2994	67.84
22	E	3117	2994	67.85
23	E	3089	2966	20.40
23	E	3089	2966	20.39
24	E	3051	2930	28.37
24	E	3051	2930	28.37
25	E	2924	2808	18.56
25	E	2924	2808	18.57
26	E	1541	1480	2.79
26	E	1541	1480	2.79
27	E	1530	1469	1.31
27	E	1530	1469	1.31
28	E	1516	1456	1.65
28	E	1516	1456	1.65
29	E	1443	1386	18.31
29	E	1443	1386	18.31
30	E	1415	1359	9.23
30	E	1415	1359	9.23
31	E	1344	1290	24.88
31	E	1344	1290	24.88
32	E	1250	1200	20.72
32	E	1250	1200	20.72
33	E	1114	1069	7.84
33	E	1114	1069	7.83
34	E	1094	1050	28.31
34	E	1094	1050	28.31
35	E	936	899	1.31
35	E	936	899	1.32
36	E	809	777	3.62
36	E	809	777	3.62
37	E	476	457	2.25
37	E	476	457	2.25
38	E	315	302	0.33
38	E	315	302	0.33
39	E	220	211	0.04
39	E	220	211	0.04
40	E	86	83	0.19
40	E	86	83	0.19

Unscaled Zero Point Vibrational Energy (zpe) 45413.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 43610.7 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/6-31G*

A	B	C
0.07644	0.07644	0.04392

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.019
C2	-0.331	1.365	0.447
C3	-1.017	-0.969	0.447
C4	1.348	-0.396	0.447
C5	0.302	2.440	-0.439
C6	-2.265	-0.958	-0.439
C7	1.962	-1.482	-0.439
H8	-1.419	1.479	0.398
H9	-0.053	1.533	1.507
H10	-0.572	-1.968	0.398
H11	-1.301	-0.812	1.507
H12	1.990	0.489	0.398
H13	1.354	-0.721	1.507
H14	1.397	2.404	-0.417
H15	-0.017	2.311	-1.478
H16	0.000	3.439	-0.101
H17	-2.781	0.008	-0.417
H18	-1.993	-1.170	-1.478
H19	-2.978	-1.719	-0.101
H20	1.384	-2.412	-0.417
H21	2.010	-1.141	-1.478
H22	2.978	-1.719	-0.101

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		1.4682	1.4682	1.4682	2.5014	2.5014	2.5014	2.0840	2.1364	2.0840	2.1364	2.0840	2.1364	2.8148	2.7540	3.4409	2.8148	2.7540	3.4409	2.8148	2.7540	3.4409
C2	1.4682		2.4329	2.4329	1.5301	3.1500	3.7615	1.0947	1.1084	3.3421	2.6089	2.4813	2.8832	2.1936	2.1678	2.1702	2.9309	3.5910	4.1015	4.2370	3.9326	4.5567
C3	1.4682	2.4329		2.4329	3.7615	1.5301	3.1500	2.4813	2.8832	1.0947	1.1084	3.3421	2.6089	4.2370	3.9326	4.5567	2.1936	2.1678	2.1702	2.9309	3.5910	4.1015
C4	1.4682	2.4329	2.4329		3.1500	3.7615	1.5301	3.3422	2.6089	2.4813	2.8832	1.0947	1.1084	2.9309	3.5910	4.1015	4.2370	3.9326	4.5567	2.1936	2.1678	2.1702
C5	2.5014	1.5301	3.7615	3.1500		4.2591	4.2591	2.1414	2.1758	4.5714	4.1154	2.7124	3.8578	1.0956	1.0949	1.0965	3.9271	4.4026	5.3083	4.9714	4.1016	4.9576
C6	2.5014	3.1500	1.5301	3.7615	4.2591		4.2591	2.7124	3.8578	2.1414	2.1758	4.5714	4.1153	4.9714	4.1016	4.9576	1.0956	1.0949	1.0965	3.9271	4.4026	5.3083
C7	2.5014	3.7615	3.1500	1.5301	4.2591	4.2591		4.5714	4.1154	2.7124	3.8578	2.1414	2.1758	3.9271	4.4026	5.3083	4.9714	4.1016	4.9576	1.0956	1.0949	1.0965
H8	2.0840	1.0947	2.4813	3.3422	2.1414	2.7124	4.5714		1.7596	3.5495	2.5482	3.5495	3.7088	3.0738	2.4857	2.4703	2.1643	3.2966	3.5932	4.8638	4.7052	5.4598
H9	2.1364	1.1084	2.8832	2.6089	2.1758	3.8578	4.1154	1.7596		3.7088	2.6569	2.5482	2.6569	2.5617	3.0848	2.4939	3.6697	4.4698	4.6604	4.6182	4.5073	4.7277
H10	2.0840	3.3421	1.0947	2.4813	4.5714	2.1414	2.7124	3.5495	3.7088		1.7596	3.5495	2.5482	4.8638	4.7052	5.4598	3.0738	2.4857	2.4703	2.1643	3.2966	3.5932
H11	2.1364	2.6089	1.1084	2.8832	4.1154	2.1758	3.8578	2.5482	2.6569	1.7596		3.7088	2.6569	4.6182	4.5073	4.7277	2.5617	3.0848	2.4939	3.6697	4.4698	4.6604
H12	2.0840	2.4813	3.3421	1.0947	2.7124	4.5714	2.1414	3.5495	2.5482	3.5495	3.7088		1.7596	2.1643	3.2966	3.5932	4.8638	4.7052	5.4598	3.0738	2.4857	2.4703
H13	2.1364	2.8832	2.6089	1.1084	3.8578	4.1153	2.1758	3.7088	2.6569	2.5482	2.6569	1.7596		3.6697	4.4698	4.6604	4.6182	4.5073	4.7277	2.5617	3.0848	2.4939
H14	2.8148	2.1936	4.2370	2.9309	1.0956	4.9714	3.9271	3.0738	2.5617	4.8638	4.6182	2.1643	3.6697		1.7701	1.7668	4.8163	5.0393	6.0205	4.8163	3.7512	4.4276
H15	2.7540	2.1678	3.9326	3.5910	1.0949	4.1016	4.4026	2.4857	3.0848	4.7052	4.5073	3.2966	4.4698	1.7701		1.7800	3.7512	4.0030	5.1876	5.0393	4.0030	5.2066
H16	3.4409	2.1702	4.5567	4.1015	1.0965	4.9576	5.3083	2.4703	2.4939	5.4598	4.7277	3.5932	4.6604	1.7668	1.7800		4.4276	5.2066	5.9562	6.0205	5.1876	5.9562
H17	2.8148	2.9309	2.1936	4.2370	3.9271	1.0956	4.9714	2.1643	3.6697	3.0738	2.5617	4.8638	4.6182	4.8163	3.7512	4.4276		1.7701	1.7668	4.8163	5.0393	6.0205
H18	2.7540	3.5910	2.1678	3.9326	4.4026	1.0949	4.1016	3.2966	4.4698	2.4857	3.0848	4.7052	4.5073	5.0393	4.0030	5.2066	1.7701		1.7800	3.7512	4.0030	5.1876
H19	3.4409	4.1015	2.1702	4.5567	5.3083	1.0965	4.9576	3.5932	4.6604	2.4703	2.4939	5.4598	4.7277	6.0205	5.1876	5.9562	1.7668	1.7800		4.4276	5.2066	5.9562
H20	2.8148	4.2370	2.9309	2.1936	4.9714	3.9271	1.0956	4.8638	4.6182	2.1643	3.6697	3.0738	2.5617	4.8163	5.0393	6.0205	4.8163	3.7512	4.4276		1.7701	1.7668
H21	2.7540	3.9326	3.5910	2.1678	4.1016	4.4026	1.0949	4.7052	4.5073	3.2966	4.4698	2.4857	3.0848	3.7512	4.0030	5.1876	5.0393	4.0030	5.2066	1.7701		1.7800
H22	3.4409	4.5567	4.1015	2.1702	4.9576	5.3083	1.0965	5.4598	4.7277	3.5932	4.6604	2.4703	2.4939	4.4276	5.2066	5.9562	6.0205	5.1876	5.9562	1.7668	1.7800

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.061	N1	C2	H8	107.919
N1	C2	H9	111.260	N1	C3	C6	113.061
N1	C3	H10	107.919	N1	C3	H11	111.260
N1	C4	C7	113.060	N1	C4	H12	107.919
N1	C4	H13	111.260	C2	N1	C3	111.899
C2	N1	C4	111.899	C2	C5	H14	112.259
C2	C5	H15	110.244	C2	C5	H16	110.341
C3	N1	C4	111.899	C3	C6	H17	112.259
C3	C6	H18	110.244	C3	C6	H19	110.341
C4	C7	H20	112.259	C4	C7	H21	110.244
C4	C7	H22	110.341	C5	C2	H8	108.195
C5	C2	H9	110.075	C6	C3	H10	108.195
C6	C3	H11	110.075	C7	C4	H12	108.195
C7	C4	H13	110.075	H8	C2	H9	106.012
H10	C3	H11	106.012	H12	C4	H13	106.012
H14	C5	H15	107.816	H14	C5	H16	107.415
H15	C5	H16	108.641	H17	C6	H18	107.816
H17	C6	H19	107.415	H18	C6	H19	108.641
H20	C7	H21	107.816	H20	C7	H22	107.415
H21	C7	H22	108.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.370
2	C	-0.121
3	C	-0.121
4	C	-0.121
5	C	-0.440
6	C	-0.440
7	C	-0.440
8	H	0.137
9	H	0.111
10	H	0.137
11	H	0.111
12	H	0.137
13	H	0.111
14	H	0.145
15	H	0.154
16	H	0.137
17	H	0.145
18	H	0.154
19	H	0.137
20	H	0.145
21	H	0.154
22	H	0.137

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	0.538	0.538
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.118	0.000	0.000
y	0.000	-46.118	0.000
z	0.000	0.000	-48.380

Traceless
	x	y	z
x	1.131	0.000	0.000
y	0.000	1.131	0.000
z	0.000	0.000	-2.262

Polar
3z²-r²	-4.523
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	11.459	0.000	0.000
y	0.000	11.458	0.000
z	0.000	0.000	9.578

<r²> (average value of r²) Å²

<r²>	289.439
(<r²>)^1/2	17.013

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)