CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-290.479105
Energy at 298.15K	-290.496730
HF Energy	-290.479105
Nuclear repulsion energy	337.781169

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	2920	56.39
2	A	3218	2911	13.31
3	A	3213	2907	24.80
4	A	3160	2858	8.59
5	A	3074	2781	225.16
6	A	1641	1484	9.60
7	A	1610	1457	0.00
8	A	1604	1451	2.78
9	A	1552	1404	12.82
10	A	1526	1381	0.25
11	A	1433	1297	6.19
12	A	1274	1152	12.39
13	A	1181	1068	4.31
14	A	1092	988	3.84
15	A	872	789	0.54
16	A	810	733	10.64
17	A	474	429	3.65
18	A	318	288	0.80
19	A	207	187	1.00
20	A	105	95	0.00
21	E	3239	2930	103.50
21	E	3239	2930	103.50
22	E	3218	2911	23.70
22	E	3218	2911	23.70
23	E	3203	2897	20.94
23	E	3203	2897	20.94
24	E	3160	2858	45.15
24	E	3160	2858	45.15
25	E	3063	2771	13.17
25	E	3063	2771	13.17
26	E	1636	1480	3.60
26	E	1636	1480	3.60
27	E	1616	1462	0.23
27	E	1616	1462	0.23
28	E	1604	1451	3.23
28	E	1604	1451	3.23
29	E	1549	1401	26.31
29	E	1549	1401	26.31
30	E	1517	1372	5.88
30	E	1517	1372	5.88
31	E	1446	1308	20.46
31	E	1446	1308	20.46
32	E	1350	1221	21.50
32	E	1350	1221	21.50
33	E	1193	1079	11.93
33	E	1193	1079	11.93
34	E	1169	1057	24.24
34	E	1169	1057	24.24
35	E	990	896	1.17
35	E	990	896	1.17
36	E	860	778	3.16
36	E	860	778	3.16
37	E	505	457	1.50
37	E	505	457	1.50
38	E	341	309	0.42
38	E	341	309	0.42
39	E	227	205	0.04
39	E	227	205	0.04
40	E	93	85	0.17
40	E	93	85	0.17

Unscaled Zero Point Vibrational Energy (zpe) 47773.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 43216.3 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/daug-cc-pVTZ

A	B	C
0.07729	0.07729	0.04468

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.046
C2	-0.321	1.358	0.456
C3	-1.016	-0.957	0.456
C4	1.336	-0.401	0.456
C5	0.280	2.421	-0.454
C6	-2.236	-0.968	-0.454
C7	1.957	-1.453	-0.454
H8	-1.396	1.474	0.443
H9	-0.010	1.536	1.489
H10	-0.579	-1.946	0.443
H11	-1.325	-0.777	1.489
H12	1.974	0.472	0.443
H13	1.335	-0.759	1.489
H14	1.361	2.377	-0.478
H15	-0.082	2.296	-1.467
H16	0.000	3.410	-0.108
H17	-2.739	-0.009	-0.478
H18	-1.948	-1.219	-1.467
H19	-2.953	-1.705	-0.108
H20	1.378	-2.367	-0.478
H21	2.029	-1.077	-1.467
H22	2.953	-1.705	-0.108

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		1.4543	1.4543	1.4543	2.4877	2.4877	2.4877	2.0682	2.1078	2.0682	2.1078	2.0682	2.1078	2.7889	2.7508	3.4136	2.7889	2.7508	3.4136	2.7889	2.7508	3.4136
C2	1.4543		2.4166	2.4166	1.5226	3.1476	3.7301	1.0811	1.0936	3.3135	2.5756	2.4603	2.8795	2.1775	2.1529	2.1524	2.9310	3.6032	4.0779	4.1995	3.8923	4.5187
C3	1.4543	2.4166		2.4166	3.7301	1.5226	3.1476	2.4603	2.8795	1.0811	1.0936	3.3135	2.5756	4.1995	3.8923	4.5187	2.1775	2.1529	2.1524	2.9310	3.6032	4.0779
C4	1.4543	2.4166	2.4166		3.1476	3.7301	1.5226	3.3135	2.5756	2.4603	2.8795	1.0811	1.0936	2.9310	3.6032	4.0779	4.1995	3.8923	4.5187	2.1775	2.1529	2.1524
C5	2.4877	1.5226	3.7301	3.1476		4.2210	4.2210	2.1229	2.1548	4.5394	4.0715	2.7339	3.8731	1.0828	1.0829	1.0848	3.8756	4.3858	5.2531	4.9127	4.0403	4.9286
C6	2.4877	3.1476	1.5226	3.7301	4.2210		4.2210	2.7339	3.8731	2.1229	2.1548	4.5394	4.0715	4.9127	4.0403	4.9286	1.0828	1.0829	1.0848	3.8756	4.3858	5.2532
C7	2.4877	3.7301	3.1476	1.5226	4.2210	4.2210		4.5394	4.0715	2.7339	3.8731	2.1229	2.1548	3.8756	4.3858	5.2531	4.9127	4.0403	4.9286	1.0828	1.0829	1.0848
H8	2.0682	1.0811	2.4603	3.3135	2.1229	2.7339	4.5394		1.7374	3.5158	2.4835	3.5158	3.6797	3.0438	2.4592	2.4494	2.2031	3.3469	3.5826	4.8266	4.6781	5.4150
H9	2.1078	1.0936	2.8795	2.5756	2.1548	3.8731	4.0715	1.7374		3.6797	2.6603	2.4835	2.6603	2.5420	3.0533	2.4625	3.7022	4.4812	4.6600	4.5864	4.4417	4.6731
H10	2.0682	3.3135	1.0811	2.4603	4.5394	2.1229	2.7339	3.5158	3.6797		1.7374	3.5158	2.4835	4.8266	4.6781	5.4150	3.0438	2.4592	2.4494	2.2031	3.3469	3.5826
H11	2.1078	2.5756	1.0936	2.8795	4.0715	2.1548	3.8731	2.4835	2.6603	1.7374		3.6797	2.6603	4.5864	4.4417	4.6731	2.5420	3.0533	2.4625	3.7022	4.4812	4.6600
H12	2.0682	2.4603	3.3135	1.0811	2.7339	4.5394	2.1229	3.5158	2.4835	3.5158	3.6797		1.7374	2.2031	3.3469	3.5826	4.8266	4.6781	5.4150	3.0438	2.4592	2.4494
H13	2.1078	2.8795	2.5756	1.0936	3.8731	4.0715	2.1548	3.6797	2.6603	2.4835	2.6603	1.7374		3.7022	4.4812	4.6600	4.5865	4.4417	4.6731	2.5420	3.0533	2.4625
H14	2.7889	2.1775	4.1995	2.9310	1.0828	4.9127	3.8756	3.0438	2.5420	4.8266	4.5864	2.2031	3.7022		1.7512	1.7489	4.7444	4.9856	5.9512	4.7444	3.6543	4.3970
H15	2.7508	2.1529	3.8923	3.6032	1.0829	4.0403	4.3858	2.4592	3.0533	4.6781	4.4417	3.3469	4.4812	1.7512		1.7593	3.6543	3.9794	5.1090	4.9856	3.9794	5.2027
H16	3.4136	2.1524	4.5187	4.0779	1.0848	4.9286	5.2531	2.4494	2.4625	5.4150	4.6731	3.5826	4.6600	1.7489	1.7593		4.3970	5.2027	5.9066	5.9512	5.1090	5.9066
H17	2.7889	2.9310	2.1775	4.1995	3.8756	1.0828	4.9127	2.2031	3.7022	3.0438	2.5420	4.8266	4.5865	4.7444	3.6543	4.3970		1.7512	1.7489	4.7444	4.9856	5.9512
H18	2.7508	3.6032	2.1529	3.8923	4.3858	1.0829	4.0403	3.3469	4.4812	2.4592	3.0533	4.6781	4.4417	4.9856	3.9794	5.2027	1.7512		1.7593	3.6543	3.9794	5.1090
H19	3.4136	4.0779	2.1524	4.5187	5.2531	1.0848	4.9286	3.5826	4.6600	2.4494	2.4625	5.4150	4.6731	5.9512	5.1090	5.9066	1.7489	1.7593		4.3970	5.2027	5.9066
H20	2.7889	4.1995	2.9310	2.1775	4.9127	3.8756	1.0828	4.8266	4.5864	2.2031	3.7022	3.0438	2.5420	4.7444	4.9856	5.9512	4.7444	3.6543	4.3970		1.7512	1.7489
H21	2.7508	3.8923	3.6032	2.1529	4.0403	4.3858	1.0829	4.6781	4.4417	3.3469	4.4812	2.4592	3.0533	3.6543	3.9794	5.1090	4.9856	3.9794	5.2027	1.7512		1.7593
H22	3.4136	4.5187	4.0779	2.1524	4.9286	5.2532	1.0848	5.4150	4.6731	3.5826	4.6600	2.4494	2.4625	4.3970	5.2027	5.9066	5.9512	5.1090	5.9066	1.7489	1.7593

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.350	N1	C2	H8	108.423
N1	C2	H9	110.848	N1	C3	C6	113.350
N1	C3	H10	108.423	N1	C3	H11	110.848
N1	C4	C7	113.350	N1	C4	H12	108.423
N1	C4	H13	110.848	C2	N1	C3	112.377
C2	N1	C4	112.377	C2	C5	H14	112.287
C2	C5	H15	110.294	C2	C5	H16	110.144
C3	N1	C4	112.377	C3	C6	H17	112.287
C3	C6	H18	110.294	C3	C6	H19	110.144
C4	C7	H20	112.287	C4	C7	H21	110.294
C4	C7	H22	110.144	C5	C2	H8	108.041
C5	C2	H9	109.817	C6	C3	H10	108.041
C6	C3	H11	109.817	C7	C4	H12	108.041
C7	C4	H13	109.817	H8	C2	H9	106.050
H10	C3	H11	106.050	H12	C4	H13	106.050
H14	C5	H15	107.912	H14	C5	H16	107.572
H15	C5	H16	108.508	H17	C6	H18	107.912
H17	C6	H19	107.572	H18	C6	H19	108.508
H20	C7	H21	107.912	H20	C7	H22	107.573
H21	C7	H22	108.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.664
2	C	-0.910
3	C	-0.910
4	C	-0.910
5	C	-1.088
6	C	-1.088
7	C	-1.088
8	H	0.443
9	H	0.423
10	H	0.443
11	H	0.423
12	H	0.443
13	H	0.423
14	H	0.323
15	H	0.334
16	H	0.254
17	H	0.323
18	H	0.334
19	H	0.254
20	H	0.323
21	H	0.334
22	H	0.254

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	0.677	0.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.894	0.000	0.000
y	0.000	-46.894	0.000
z	0.000	0.000	-49.065

Traceless
	x	y	z
x	1.086	0.000	0.000
y	0.000	1.086	0.000
z	0.000	0.000	-2.171

Polar
3z²-r²	-4.343
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	12.438	0.000	0.000
y	0.000	12.438	0.000
z	0.000	0.000	10.940

<r²> (average value of r²) Å²

<r²>	286.233
(<r²>)^1/2	16.918

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)