CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-291.784027
Energy at 298.15K	-291.773525
HF Energy	-290.370607
Nuclear repulsion energy	337.096480

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3270	71.75
2	A	3255	3255	14.19
3	A	3252	3252	3.84
4	A	3191	3191	7.14
5	A	3121	3121	207.32
6	A	1660	1660	6.34
7	A	1630	1630	0.00
8	A	1625	1625	1.97
9	A	1568	1568	13.43
10	A	1535	1535	0.06
11	A	1441	1441	5.13
12	A	1278	1278	11.55
13	A	1186	1186	4.66
14	A	1097	1097	3.34
15	A	872	872	0.37
16	A	812	812	10.35
17	A	472	472	4.33
18	A	321	321	0.91
19	A	206	206	0.85
20	A	103	103	0.00
21	E	3277	3277	94.60
21	E	3277	3277	94.60
22	E	3260	3260	40.06
22	E	3260	3260	40.06
23	E	3241	3241	24.08
23	E	3241	3241	24.08
24	E	3190	3190	40.54
24	E	3190	3190	40.54
25	E	3109	3109	10.09
25	E	3109	3109	10.09
26	E	1655	1655	2.28
26	E	1655	1655	2.28
27	E	1636	1636	0.41
27	E	1636	1636	0.41
28	E	1625	1625	2.56
28	E	1625	1625	2.56
29	E	1564	1564	27.40
29	E	1564	1564	27.40
30	E	1525	1525	9.20
30	E	1525	1525	9.20
31	E	1456	1456	23.57
31	E	1456	1456	23.57
32	E	1356	1356	19.63
32	E	1356	1356	19.63
33	E	1198	1198	13.02
33	E	1198	1198	13.02
34	E	1176	1176	20.59
34	E	1176	1176	20.59
35	E	996	996	1.11
35	E	996	996	1.11
36	E	860	860	2.75
36	E	860	860	2.75
37	E	504	504	1.77
37	E	504	504	1.77
38	E	342	342	0.47
38	E	342	342	0.47
39	E	230	230	0.03
39	E	230	230	0.03
40	E	92	92	0.20
40	E	92	92	0.20

Unscaled Zero Point Vibrational Energy (zpe) 48238.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 48238.3 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 CBS-Q

A	B	C
0.07712	0.07712	0.04424

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

Geometric Data calculated at CBS-Q

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.057
C2	-0.316	1.363	0.466
C3	-1.022	-0.955	0.466
C4	1.338	-0.408	0.466
C5	0.284	2.417	-0.464
C6	-2.235	-0.962	-0.464
C7	1.951	-1.455	-0.464
H8	-1.395	1.482	0.456
H9	-0.000	1.549	1.500
H10	-0.586	-1.949	0.456
H11	-1.341	-0.774	1.500
H12	1.981	0.467	0.456
H13	1.341	-0.774	1.500
H14	1.371	2.377	-0.486
H15	-0.075	2.269	-1.479
H16	0.000	3.417	-0.138
H17	-2.744	-0.001	-0.486
H18	-1.927	-1.200	-1.479
H19	-2.959	-1.708	-0.138
H20	1.373	-2.376	-0.486
H21	2.003	-1.069	-1.479
H22	2.959	-1.708	-0.138

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		1.4576	1.4576	1.4576	2.4887	2.4887	2.4887	2.0738	2.1165	2.0738	2.1165	2.0738	2.1165	2.7975	2.7410	3.4222	2.7975	2.7410	3.4222	2.7975	2.7410	3.4222
C2	1.4576		2.4232	2.4232	1.5281	3.1551	3.7338	1.0857	1.0969	3.3229	2.5863	2.4650	2.8951	2.1864	2.1590	2.1637	2.9437	3.5981	4.0967	4.2117	3.8824	4.5299
C3	1.4576	2.4232		2.4232	3.7338	1.5281	3.1551	2.4650	2.8951	1.0857	1.0969	3.3229	2.5863	4.2117	3.8824	4.5299	2.1864	2.1590	2.1637	2.9437	3.5981	4.0967
C4	1.4576	2.4232	2.4232		3.1551	3.7338	1.5281	3.3229	2.5863	2.4650	2.8951	1.0857	1.0969	2.9437	3.5981	4.0967	4.2117	3.8824	4.5299	2.1864	2.1590	2.1637
C5	2.4887	1.5281	3.7338	3.1551		4.2151	4.2151	2.1308	2.1658	4.5457	4.0844	2.7431	3.8929	1.0875	1.0873	1.0892	3.8757	4.3591	5.2576	4.9150	4.0171	4.9271
C6	2.4887	3.1551	1.5281	3.7338	4.2151		4.2151	2.7431	3.8929	2.1308	2.1658	4.5457	4.0844	4.9150	4.0171	4.9271	1.0875	1.0873	1.0892	3.8757	4.3591	5.2576
C7	2.4887	3.7338	3.1551	1.5281	4.2151	4.2151		4.5457	4.0844	2.7431	3.8929	2.1308	2.1658	3.8757	4.3591	5.2576	4.9150	4.0171	4.9271	1.0875	1.0873	1.0892
H8	2.0738	1.0857	2.4650	3.3229	2.1308	2.7431	4.5457		1.7433	3.5248	2.4866	3.5248	3.6965	3.0561	2.4709	2.4581	2.2154	3.3492	3.6021	4.8407	4.6685	5.4300
H9	2.1165	1.0969	2.8951	2.5863	2.1658	3.8929	4.0844	1.7433		3.6965	2.6821	2.4866	2.6821	2.5517	3.0657	2.4843	3.7250	4.4877	4.6950	4.6078	4.4428	4.6953
H10	2.0738	3.3229	1.0857	2.4650	4.5457	2.1308	2.7431	3.5248	3.6965		1.7433	3.5248	2.4866	4.8407	4.6685	5.4300	3.0561	2.4709	2.4581	2.2154	3.3492	3.6021
H11	2.1165	2.5863	1.0969	2.8951	4.0844	2.1658	3.8929	2.4866	2.6821	1.7433		3.6965	2.6821	4.6078	4.4428	4.6953	2.5517	3.0657	2.4843	3.7250	4.4877	4.6950
H12	2.0738	2.4650	3.3229	1.0857	2.7431	4.5457	2.1308	3.5248	2.4866	3.5248	3.6965		1.7433	2.2154	3.3492	3.6021	4.8407	4.6685	5.4300	3.0561	2.4709	2.4581
H13	2.1165	2.8951	2.5863	1.0969	3.8929	4.0844	2.1658	3.6965	2.6821	2.4866	2.6821	1.7433		3.7250	4.4877	4.6950	4.6078	4.4428	4.6953	2.5517	3.0657	2.4843
H14	2.7975	2.1864	4.2117	2.9437	1.0875	4.9150	3.8757	3.0561	2.5517	4.8407	4.6078	2.2154	3.7250		1.7575	1.7553	4.7532	4.9657	5.9633	4.7532	3.6419	4.3971
H15	2.7410	2.1590	3.8824	3.5981	1.0873	4.0171	4.3591	2.4709	3.0657	4.6685	4.4428	3.3492	4.4877	1.7575		1.7668	3.6419	3.9321	5.0924	4.9657	3.9321	5.1791
H16	3.4222	2.1637	4.5299	4.0967	1.0892	4.9271	5.2576	2.4581	2.4843	5.4300	4.6953	3.6021	4.6950	1.7553	1.7668		4.3971	5.1791	5.9178	5.9633	5.0924	5.9178
H17	2.7975	2.9437	2.1864	4.2117	3.8757	1.0875	4.9150	2.2154	3.7250	3.0561	2.5517	4.8407	4.6078	4.7532	3.6419	4.3971		1.7575	1.7553	4.7532	4.9657	5.9633
H18	2.7410	3.5981	2.1590	3.8824	4.3591	1.0873	4.0171	3.3492	4.4877	2.4709	3.0657	4.6685	4.4428	4.9657	3.9321	5.1791	1.7575		1.7668	3.6419	3.9321	5.0924
H19	3.4222	4.0967	2.1637	4.5299	5.2576	1.0892	4.9271	3.6021	4.6950	2.4581	2.4843	5.4300	4.6953	5.9633	5.0924	5.9178	1.7553	1.7668		4.3971	5.1791	5.9178
H20	2.7975	4.2117	2.9437	2.1864	4.9150	3.8757	1.0875	4.8407	4.6078	2.2154	3.7250	3.0561	2.5517	4.7532	4.9657	5.9633	4.7532	3.6419	4.3971		1.7575	1.7553
H21	2.7410	3.8824	3.5981	2.1590	4.0171	4.3591	1.0873	4.6685	4.4428	3.3492	4.4877	2.4709	3.0657	3.6419	3.9321	5.0924	4.9657	3.9321	5.1791	1.7575		1.7668
H22	3.4222	4.5299	4.0967	2.1637	4.9271	5.2576	1.0892	5.4300	4.6953	3.6021	4.6950	2.4581	2.4843	4.3971	5.1791	5.9178	5.9633	5.0924	5.9178	1.7553	1.7668

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.907	N1	C2	H8	108.366
N1	C2	H9	111.119	N1	C3	C6	112.907
N1	C3	H10	108.366	N1	C3	H11	111.119
N1	C4	C7	112.907	N1	C4	H12	108.366
N1	C4	H13	111.119	C2	N1	C3	112.456
C2	N1	C4	112.456	C2	C5	H14	112.324
C2	C5	H15	110.138	C2	C5	H16	110.397
C3	N1	C4	112.456	C3	C6	H17	112.324
C3	C6	H18	110.138	C3	C6	H19	110.397
C4	C7	H20	112.324	C4	C7	H21	110.138
C4	C7	H22	110.397	C5	C2	H8	108.022
C5	C2	H9	110.107	C6	C3	H10	108.022
C6	C3	H11	110.107	C7	C4	H12	108.022
C7	C4	H13	110.107	H8	C2	H9	106.020
H10	C3	H11	106.020	H12	C4	H13	106.020
H14	C5	H15	107.828	H14	C5	H16	107.492
H15	C5	H16	108.534	H17	C6	H18	107.828
H17	C6	H19	107.492	H18	C6	H19	108.535
H20	C7	H21	107.828	H20	C7	H22	107.492
H21	C7	H22	108.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)