CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-292.413664
Energy at 298.15K	-292.430730
HF Energy	-292.413664
Nuclear repulsion energy	337.168226

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2997	52.39
2	A	3105	2986	1.42
3	A	3078	2959	0.00
4	A	3038	2922	10.05
5	A	2919	2807	213.35
6	A	1508	1450	12.34
7	A	1483	1426	2.75
8	A	1478	1421	0.84
9	A	1413	1359	15.08
10	A	1397	1343	1.60
11	A	1315	1265	5.14
12	A	1167	1122	12.01
13	A	1085	1044	2.00
14	A	1034	995	8.26
15	A	810	779	0.02
16	A	753	725	11.10
17	A	432	415	2.95
18	A	296	285	1.15
19	A	185	178	0.63
20	A	89	86	0.02
21	E	3117	2997	23.43
21	E	3117	2997	23.44
22	E	3108	2989	55.63
22	E	3108	2989	55.62
23	E	3077	2959	14.06
23	E	3077	2959	14.06
24	E	3038	2921	29.70
24	E	3038	2921	29.70
25	E	2909	2797	20.69
25	E	2909	2797	20.69
26	E	1502	1444	5.99
26	E	1502	1444	5.99
27	E	1492	1435	1.70
27	E	1492	1435	1.70
28	E	1478	1422	1.88
28	E	1478	1422	1.88
29	E	1410	1356	21.28
29	E	1410	1356	21.28
30	E	1388	1334	1.17
30	E	1388	1334	1.17
31	E	1323	1273	21.83
31	E	1323	1273	21.83
32	E	1237	1190	24.11
32	E	1237	1190	24.10
33	E	1101	1059	16.25
33	E	1101	1059	16.24
34	E	1092	1050	15.90
34	E	1092	1050	15.91
35	E	931	895	1.03
35	E	931	895	1.03
36	E	797	767	3.58
36	E	797	767	3.58
37	E	474	456	2.09
37	E	474	456	2.09
38	E	305	293	0.35
38	E	305	293	0.35
39	E	208	200	0.04
39	E	208	200	0.04
40	E	85	82	0.21
40	E	85	82	0.21

Unscaled Zero Point Vibrational Energy (zpe) 44921.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 43196.7 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 B3PW91/cc-pVTZ

A	B	C
0.07740	0.07740	0.04424

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.006
C2	-0.337	1.353	0.432
C3	-1.004	-0.969	0.432
C4	1.341	-0.385	0.432
C5	0.308	2.433	-0.423
C6	-2.261	-0.950	-0.423
C7	1.953	-1.483	-0.423
H8	-1.420	1.466	0.366
H9	-0.080	1.509	1.495
H10	-0.559	-1.963	0.366
H11	-1.267	-0.824	1.495
H12	1.979	0.497	0.366
H13	1.347	-0.686	1.495
H14	1.398	2.399	-0.381
H15	0.010	2.320	-1.466
H16	0.000	3.423	-0.079
H17	-2.776	0.011	-0.381
H18	-2.014	-1.151	-1.466
H19	-2.964	-1.712	-0.079
H20	1.379	-2.410	-0.381
H21	2.004	-1.168	-1.466
H22	2.964	-1.712	-0.079

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		1.4582	1.4582	1.4582	2.4897	2.4897	2.4897	2.0724	2.1218	2.0724	2.1218	2.0724	2.1218	2.8032	2.7477	3.4241	2.8032	2.7477	3.4241	2.8032	2.7477	3.4241
C2	1.4582		2.4158	2.4158	1.5204	3.1206	3.7444	1.0911	1.1052	3.3244	2.5956	2.4705	2.8504	2.1822	2.1579	2.1583	2.9005	3.5621	4.0693	4.2149	3.9297	4.5337
C3	1.4582	2.4158		2.4158	3.7444	1.5204	3.1206	2.4705	2.8504	1.0911	1.1052	3.3244	2.5956	4.2149	3.9297	4.5337	2.1822	2.1579	2.1583	2.9005	3.5621	4.0693
C4	1.4582	2.4158	2.4158		3.1206	3.7444	1.5204	3.3244	2.5956	2.4705	2.8504	1.0911	1.1052	2.9005	3.5621	4.0693	4.2149	3.9297	4.5337	2.1822	2.1579	2.1583
C5	2.4897	1.5204	3.7444	3.1206		4.2477	4.2477	2.1315	2.1639	4.5494	4.0948	2.6767	3.8060	1.0914	1.0909	1.0922	3.9216	4.3961	5.2917	4.9601	4.1154	4.9349
C6	2.4897	3.1206	1.5204	3.7444	4.2477		4.2477	2.6767	3.8060	2.1315	2.1639	4.5494	4.0948	4.9601	4.1154	4.9349	1.0914	1.0909	1.0922	3.9216	4.3961	5.2917
C7	2.4897	3.7444	3.1206	1.5204	4.2477	4.2477		4.5494	4.0948	2.6767	3.8060	2.1315	2.1639	3.9216	4.3961	5.2917	4.9601	4.1154	4.9349	1.0914	1.0909	1.0922
H8	2.0724	1.0911	2.4705	3.3244	2.1315	2.6767	4.5494		1.7535	3.5350	2.5577	3.5350	3.6828	3.0608	2.4760	2.4589	2.1242	3.2492	3.5606	4.8385	4.6926	5.4331
H9	2.1218	1.1052	2.8504	2.5956	2.1639	3.8060	4.0948	1.7535		3.6828	2.6182	2.5577	2.6182	2.5483	3.0717	2.4794	3.6105	4.4262	4.6017	4.5834	4.5038	4.7034
H10	2.0724	3.3244	1.0911	2.4705	4.5494	2.1315	2.6767	3.5350	3.6828		1.7535	3.5350	2.5577	4.8385	4.6926	5.4331	3.0608	2.4760	2.4589	2.1242	3.2492	3.5606
H11	2.1218	2.5956	1.1052	2.8504	4.0948	2.1639	3.8060	2.5577	2.6182	1.7535		3.6828	2.6182	4.5834	4.5038	4.7034	2.5483	3.0717	2.4794	3.6105	4.4262	4.6017
H12	2.0724	2.4705	3.3244	1.0911	2.6767	4.5494	2.1315	3.5350	2.5577	3.5350	3.6828		1.7535	2.1242	3.2492	3.5606	4.8385	4.6926	5.4331	3.0608	2.4760	2.4589
H13	2.1218	2.8504	2.5956	1.1052	3.8060	4.0948	2.1639	3.6828	2.6182	2.5577	2.6182	1.7535		3.6105	4.4262	4.6017	4.5834	4.5038	4.7034	2.5483	3.0717	2.4794
H14	2.8032	2.1822	4.2149	2.9005	1.0914	4.9601	3.9216	3.0608	2.5483	4.8385	4.5834	2.1242	3.6105		1.7636	1.7588	4.8087	5.0419	6.0012	4.8087	3.7778	4.4091
H15	2.7477	2.1579	3.9297	3.5621	1.0909	4.1154	4.3961	2.4760	3.0717	4.6926	4.5038	3.2492	4.4262	1.7636		1.7722	3.7778	4.0180	5.1982	5.0419	4.0180	5.1869
H16	3.4241	2.1583	4.5337	4.0693	1.0922	4.9349	5.2917	2.4589	2.4794	5.4331	4.7034	3.5606	4.6017	1.7588	1.7722		4.4091	5.1869	5.9289	6.0012	5.1982	5.9289
H17	2.8032	2.9005	2.1822	4.2149	3.9216	1.0914	4.9601	2.1242	3.6105	3.0608	2.5483	4.8385	4.5834	4.8087	3.7778	4.4091		1.7636	1.7588	4.8087	5.0419	6.0012
H18	2.7477	3.5621	2.1579	3.9297	4.3961	1.0909	4.1154	3.2492	4.4262	2.4760	3.0717	4.6926	4.5038	5.0419	4.0180	5.1869	1.7636		1.7722	3.7778	4.0180	5.1982
H19	3.4241	4.0693	2.1583	4.5337	5.2917	1.0922	4.9349	3.5606	4.6017	2.4589	2.4794	5.4331	4.7034	6.0012	5.1982	5.9289	1.7588	1.7722		4.4091	5.1869	5.9289
H20	2.8032	4.2149	2.9005	2.1822	4.9601	3.9216	1.0914	4.8385	4.5834	2.1242	3.6105	3.0608	2.5483	4.8087	5.0419	6.0012	4.8087	3.7778	4.4091		1.7636	1.7588
H21	2.7477	3.9297	3.5621	2.1579	4.1154	4.3961	1.0909	4.6926	4.5038	3.2492	4.4262	2.4760	3.0717	3.7778	4.0180	5.1982	5.0419	4.0180	5.1869	1.7636		1.7722
H22	3.4241	4.5337	4.0693	2.1583	4.9349	5.2917	1.0922	5.4331	4.7034	3.5606	4.6017	2.4589	2.4794	4.4091	5.1869	5.9289	6.0012	5.1982	5.9289	1.7588	1.7722

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.394	N1	C2	H8	107.893
N1	C2	H9	110.983	N1	C3	C6	113.394
N1	C3	H10	107.893	N1	C3	H11	110.983
N1	C4	C7	113.394	N1	C4	H12	107.893
N1	C4	H13	110.983	C2	N1	C3	111.856
C2	N1	C4	111.856	C2	C5	H14	112.304
C2	C5	H15	110.376	C2	C5	H16	110.327
C3	N1	C4	111.856	C3	C6	H17	112.304
C3	C6	H18	110.376	C3	C6	H19	110.327
C4	C7	H20	112.304	C4	C7	H21	110.376
C4	C7	H22	110.327	C5	C2	H8	108.290
C5	C2	H9	110.001	C6	C3	H10	108.290
C6	C3	H11	110.001	C7	C4	H12	108.290
C7	C4	H13	110.001	H8	C2	H9	105.947
H10	C3	H11	105.947	H12	C4	H13	105.947
H14	C5	H15	107.835	H14	C5	H16	107.318
H15	C5	H16	108.546	H17	C6	H18	107.835
H17	C6	H19	107.318	H18	C6	H19	108.546
H20	C7	H21	107.835	H20	C7	H22	107.318
H21	C7	H22	108.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.192
2	C	-0.076
3	C	-0.076
4	C	-0.076
5	C	-0.270
6	C	-0.270
7	C	-0.270
8	H	0.088
9	H	0.058
10	H	0.088
11	H	0.058
12	H	0.088
13	H	0.058
14	H	0.085
15	H	0.092
16	H	0.086
17	H	0.085
18	H	0.092
19	H	0.086
20	H	0.085
21	H	0.092
22	H	0.086

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	0.498	0.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.387	0.000	0.000
y	0.000	-46.387	0.000
z	0.000	0.000	-48.855

Traceless
	x	y	z
x	1.234	0.000	0.000
y	0.000	1.234	0.000
z	0.000	0.000	-2.468

Polar
3z²-r²	-4.936
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	13.138	0.000	0.000
y	0.000	13.138	0.000
z	0.000	0.000	11.296

<r²> (average value of r²) Å²

<r²>	287.120
(<r²>)^1/2	16.945

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)