CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-292.529313
Energy at 298.15K	-292.546406
HF Energy	-292.529313
Nuclear repulsion energy	336.059553

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2997	52.00
2	A	3087	2987	6.58
3	A	3070	2971	0.00
4	A	3030	2931	10.01
5	A	2910	2815	227.24
6	A	1515	1466	11.25
7	A	1491	1443	2.13
8	A	1487	1439	1.10
9	A	1417	1371	14.92
10	A	1408	1363	1.16
11	A	1322	1279	5.94
12	A	1171	1132	11.72
13	A	1088	1053	2.87
14	A	1022	988	6.24
15	A	813	787	0.07
16	A	746	721	12.34
17	A	437	423	2.85
18	A	296	286	1.09
19	A	189	183	0.93
20	A	91	88	0.01
21	E	3100	3000	42.50
21	E	3100	3000	42.50
22	E	3090	2990	43.10
22	E	3090	2990	43.10
23	E	3067	2967	11.36
23	E	3067	2967	11.36
24	E	3029	2931	32.27
24	E	3029	2931	32.27
25	E	2898	2804	22.82
25	E	2898	2804	22.82
26	E	1510	1461	5.37
26	E	1510	1461	5.37
27	E	1500	1451	1.33
27	E	1500	1451	1.33
28	E	1487	1438	2.30
28	E	1487	1438	2.30
29	E	1415	1369	17.22
29	E	1415	1369	17.22
30	E	1398	1353	2.72
30	E	1398	1353	2.72
31	E	1327	1283	18.96
31	E	1327	1283	18.97
32	E	1234	1194	22.06
32	E	1234	1194	22.06
33	E	1101	1065	6.88
33	E	1101	1065	6.88
34	E	1080	1045	31.35
34	E	1080	1045	31.35
35	E	925	895	1.40
35	E	925	895	1.40
36	E	802	776	3.67
36	E	802	776	3.67
37	E	475	460	1.75
37	E	475	460	1.75
38	E	308	298	0.33
38	E	308	298	0.33
39	E	210	203	0.03
39	E	210	203	0.03
40	E	85	82	0.20
40	E	85	82	0.20

Unscaled Zero Point Vibrational Energy (zpe) 44882.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 43424.0 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/aug-cc-pVTZ

A	B	C
0.07674	0.07674	0.04390

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.042
C2	-0.331	1.366	0.451
C3	-1.018	-0.970	0.451
C4	1.349	-0.397	0.451
C5	0.288	2.434	-0.448
C6	-2.252	-0.967	-0.448
C7	1.963	-1.467	-0.448
H8	-1.415	1.477	0.419
H9	-0.037	1.545	1.499
H10	-0.572	-1.964	0.419
H11	-1.319	-0.804	1.499
H12	1.987	0.486	0.419
H13	1.356	-0.741	1.499
H14	1.378	2.389	-0.446
H15	-0.051	2.303	-1.476
H16	0.000	3.431	-0.110
H17	-2.758	-0.001	-0.446
H18	-1.969	-1.195	-1.476
H19	-2.971	-1.715	-0.110
H20	1.380	-2.388	-0.446
H21	2.020	-1.108	-1.476
H22	2.971	-1.715	-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		1.4640	1.4640	1.4640	2.4994	2.4994	2.4994	2.0799	2.1232	2.0799	2.1232	2.0799	2.1232	2.8008	2.7590	3.4341	2.8008	2.7590	3.4341	2.8008	2.7590	3.4341
C2	1.4640		2.4348	2.4348	1.5272	3.1533	3.7548	1.0898	1.1026	3.3389	2.6046	2.4793	2.8951	2.1844	2.1610	2.1649	2.9267	3.5999	4.0966	4.2220	3.9193	4.5514
C3	1.4640	2.4348		2.4348	3.7548	1.5272	3.1533	2.4793	2.8951	1.0898	1.1026	3.3389	2.6046	4.2220	3.9193	4.5514	2.1844	2.1610	2.1649	2.9267	3.5999	4.0966
C4	1.4640	2.4348	2.4348		3.1533	3.7548	1.5272	3.3389	2.6046	2.4793	2.8951	1.0898	1.1026	2.9267	3.5999	4.0966	4.2220	3.9193	4.5514	2.1844	2.1610	2.1649
C5	2.4994	1.5272	3.7548	3.1533		4.2448	4.2448	2.1373	2.1650	4.5642	4.1059	2.7256	3.8738	1.0903	1.0898	1.0916	3.8999	4.3959	5.2871	4.9435	4.0738	4.9523
C6	2.4994	3.1533	1.5272	3.7548	4.2448		4.2448	2.7256	3.8738	2.1373	2.1650	4.5642	4.1059	4.9435	4.0738	4.9523	1.0903	1.0898	1.0916	3.8999	4.3959	5.2871
C7	2.4994	3.7548	3.1533	1.5272	4.2448	4.2448		4.5642	4.1059	2.7256	3.8738	2.1373	2.1650	3.8999	4.3959	5.2871	4.9435	4.0738	4.9523	1.0903	1.0898	1.0916
H8	2.0799	1.0898	2.4793	3.3389	2.1373	2.7256	4.5642		1.7517	3.5428	2.5256	3.5428	3.7095	3.0624	2.4768	2.4693	2.1772	3.3231	3.5912	4.8476	4.6980	5.4506
H9	2.1232	1.1026	2.8951	2.6046	2.1650	3.8738	4.1059	1.7517		3.7095	2.6760	2.5256	2.6760	2.5488	3.0698	2.4795	3.6848	4.4823	4.6720	4.6101	4.4847	4.7183
H10	2.0799	3.3389	1.0898	2.4793	4.5642	2.1373	2.7256	3.5428	3.7095		1.7517	3.5428	2.5256	4.8476	4.6980	5.4506	3.0624	2.4768	2.4693	2.1772	3.3231	3.5912
H11	2.1232	2.6046	1.1026	2.8951	4.1059	2.1650	3.8738	2.5256	2.6760	1.7517		3.7095	2.6760	4.6101	4.4847	4.7183	2.5488	3.0698	2.4795	3.6848	4.4823	4.6720
H12	2.0799	2.4793	3.3389	1.0898	2.7256	4.5642	2.1373	3.5428	2.5256	3.5428	3.7095		1.7517	2.1772	3.3231	3.5912	4.8476	4.6980	5.4506	3.0624	2.4768	2.4693
H13	2.1232	2.8951	2.6046	1.1026	3.8738	4.1059	2.1650	3.7095	2.6760	2.5256	2.6760	1.7517		3.6848	4.4823	4.6720	4.6101	4.4847	4.7183	2.5488	3.0698	2.4795
H14	2.8008	2.1844	4.2220	2.9267	1.0903	4.9435	3.8999	3.0624	2.5488	4.8476	4.6101	2.1772	3.6848		1.7629	1.7597	4.7768	5.0112	5.9894	4.7768	3.7014	4.4156
H15	2.7590	2.1610	3.9193	3.5999	1.0898	4.0738	4.3959	2.4768	3.0698	4.6980	4.4847	3.3231	4.4823	1.7629		1.7717	3.7014	3.9902	5.1520	5.0112	3.9902	5.2100
H16	3.4341	2.1649	4.5514	4.0966	1.0916	4.9523	5.2871	2.4693	2.4795	5.4506	4.7183	3.5912	4.6720	1.7597	1.7717		4.4156	5.2100	5.9422	5.9894	5.1520	5.9422
H17	2.8008	2.9267	2.1844	4.2220	3.8999	1.0903	4.9435	2.1772	3.6848	3.0624	2.5488	4.8476	4.6101	4.7768	3.7014	4.4156		1.7629	1.7597	4.7768	5.0112	5.9894
H18	2.7590	3.5999	2.1610	3.9193	4.3959	1.0898	4.0738	3.3231	4.4823	2.4768	3.0698	4.6980	4.4847	5.0112	3.9902	5.2100	1.7629		1.7717	3.7014	3.9902	5.1520
H19	3.4341	4.0966	2.1649	4.5514	5.2871	1.0916	4.9523	3.5912	4.6720	2.4693	2.4795	5.4506	4.7183	5.9894	5.1520	5.9422	1.7597	1.7717		4.4156	5.2100	5.9422
H20	2.8008	4.2220	2.9267	2.1844	4.9435	3.8999	1.0903	4.8476	4.6101	2.1772	3.6848	3.0624	2.5488	4.7768	5.0112	5.9894	4.7768	3.7014	4.4156		1.7629	1.7597
H21	2.7590	3.9193	3.5999	2.1610	4.0738	4.3959	1.0898	4.6980	4.4847	3.3231	4.4823	2.4768	3.0698	3.7014	3.9902	5.1520	5.0112	3.9902	5.2100	1.7629		1.7717
H22	3.4341	4.5514	4.0966	2.1649	4.9523	5.2871	1.0916	5.4506	4.7183	3.5912	4.6720	2.4693	2.4795	4.4156	5.2100	5.9422	5.9894	5.1520	5.9422	1.7597	1.7717

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.339	N1	C2	H8	108.170
N1	C2	H9	110.847	N1	C3	C6	113.339
N1	C3	H10	108.170	N1	C3	H11	110.847
N1	C4	C7	113.339	N1	C4	H12	108.170
N1	C4	H13	110.847	C2	N1	C3	112.523
C2	N1	C4	112.523	C2	C5	H14	112.055
C2	C5	H15	110.209	C2	C5	H16	110.417
C3	N1	C4	112.523	C3	C6	H17	112.055
C3	C6	H18	110.209	C3	C6	H19	110.417
C4	C7	H20	112.055	C4	C7	H21	110.209
C4	C7	H22	110.417	C5	C2	H8	108.353
C5	C2	H9	109.769	C6	C3	H10	108.353
C6	C3	H11	109.769	C7	C4	H12	108.353
C7	C4	H13	109.769	H8	C2	H9	106.058
H10	C3	H11	106.058	H12	C4	H13	106.058
H14	C5	H15	107.920	H14	C5	H16	107.509
H15	C5	H16	108.613	H17	C6	H18	107.920
H17	C6	H19	107.509	H18	C6	H19	108.613
H20	C7	H21	107.920	H20	C7	H22	107.509
H21	C7	H22	108.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)