CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-292.338303
Energy at 298.15K	-292.355645
HF Energy	-292.338303
Nuclear repulsion energy	337.234854

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3141	28.93
2	A	3132	3132	9.96
3	A	3111	3111	0.13
4	A	3058	3058	8.37
5	A	2971	2971	174.49
6	A	1524	1524	15.66
7	A	1499	1499	0.49
8	A	1493	1493	2.37
9	A	1430	1430	16.39
10	A	1407	1407	2.02
11	A	1330	1330	5.80
12	A	1181	1181	11.70
13	A	1100	1100	2.38
14	A	1049	1049	8.68
15	A	822	822	0.15
16	A	768	768	11.35
17	A	454	454	3.45
18	A	314	314	0.85
19	A	199	199	0.51
20	A	108	108	0.00
21	E	3145	3145	43.75
21	E	3145	3145	43.65
22	E	3134	3134	25.75
22	E	3134	3134	25.89
23	E	3108	3108	14.54
23	E	3108	3108	14.57
24	E	3058	3058	21.93
24	E	3058	3058	21.90
25	E	2964	2964	12.84
25	E	2964	2964	12.85
26	E	1520	1520	7.89
26	E	1520	1520	7.90
27	E	1508	1508	1.05
27	E	1508	1508	1.06
28	E	1492	1492	3.06
28	E	1492	1492	3.04
29	E	1429	1429	26.21
29	E	1429	1429	26.12
30	E	1400	1400	0.62
30	E	1399	1399	0.61
31	E	1339	1339	20.74
31	E	1339	1339	20.63
32	E	1252	1252	24.57
32	E	1252	1252	24.25
33	E	1117	1117	17.39
33	E	1117	1117	17.11
34	E	1105	1105	10.62
34	E	1105	1105	10.78
35	E	942	942	0.81
35	E	942	942	0.80
36	E	807	807	3.30
36	E	807	807	3.32
37	E	483	483	2.32
37	E	483	483	2.34
38	E	326	326	0.55
38	E	326	326	0.54
39	E	219	219	0.05
39	E	219	219	0.04
40	E	100	100	0.20
40	E	99	99	0.20

Unscaled Zero Point Vibrational Energy (zpe) 45489.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45489.3 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 M06-2X/6-311G**

A	B	C
0.07744	0.07744	0.04462

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.009
C2	-0.335	1.353	0.451
C3	-1.004	-0.967	0.451
C4	1.340	-0.386	0.451
C5	0.283	2.424	-0.440
C6	-2.241	-0.967	-0.440
C7	1.958	-1.457	-0.440
H8	-1.421	1.463	0.421
H9	-0.036	1.505	1.503
H10	-0.557	-1.963	0.421
H11	-1.285	-0.784	1.503
H12	1.978	0.499	0.421
H13	1.321	-0.721	1.503
H14	1.374	2.371	-0.444
H15	-0.063	2.292	-1.466
H16	0.000	3.421	-0.097
H17	-2.740	0.004	-0.444
H18	-1.954	-1.201	-1.466
H19	-2.963	-1.711	-0.097
H20	1.367	-2.375	-0.444
H21	2.017	-1.092	-1.466
H22	2.963	-1.711	-0.097

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		1.4625	1.4625	1.4625	2.4813	2.4813	2.4813	2.0813	2.1211	2.0813	2.1211	2.0813	2.1211	2.7773	2.7268	3.4230	2.7773	2.7268	3.4230	2.7773	2.7268	3.4230
C2	1.4625		2.4147	2.4147	1.5238	3.1316	3.7348	1.0920	1.1047	3.3233	2.5645	2.4660	2.8557	2.1807	2.1520	2.1654	2.8990	3.5802	4.0734	4.1948	3.8967	4.5349
C3	1.4625	2.4147		2.4147	3.7348	1.5238	3.1316	2.4660	2.8557	1.0920	1.1047	3.3233	2.5645	4.1948	3.8967	4.5349	2.1807	2.1520	2.1654	2.8990	3.5802	4.0734
C4	1.4625	2.4147	2.4147		3.1316	3.7348	1.5238	3.3233	2.5645	2.4660	2.8557	1.0920	1.1047	2.8990	3.5802	4.0734	4.1948	3.8967	4.5349	2.1807	2.1520	2.1654
C5	2.4813	1.5238	3.7348	3.1316		4.2269	4.2269	2.1376	2.1732	4.5484	4.0650	2.7054	3.8401	1.0917	1.0911	1.0921	3.8725	4.3813	5.2678	4.9198	4.0519	4.9391
C6	2.4813	3.1316	1.5238	3.7348	4.2269		4.2269	2.7054	3.8401	2.1376	2.1732	4.5484	4.0650	4.9198	4.0519	4.9391	1.0917	1.0911	1.0921	3.8725	4.3813	5.2678
C7	2.4813	3.7348	3.1316	1.5238	4.2269	4.2269		4.5484	4.0650	2.7054	3.8401	2.1376	2.1732	3.8725	4.3813	5.2678	4.9198	4.0519	4.9391	1.0917	1.0911	1.0921
H8	2.0813	1.0920	2.4660	3.3233	2.1376	2.7054	4.5484		1.7582	3.5333	2.4976	3.5333	3.6694	3.0632	2.4688	2.4743	2.1488	3.3083	3.5665	4.8222	4.6810	5.4373
H9	2.1211	1.1047	2.8557	2.5645	2.1732	3.8401	4.0650	1.7582		3.6694	2.6072	2.4976	2.6072	2.5549	3.0724	2.4969	3.6545	4.4516	4.6332	4.5619	4.4468	4.6791
H10	2.0813	3.3233	1.0920	2.4660	4.5484	2.1376	2.7054	3.5333	3.6694		1.7582	3.5333	2.4976	4.8222	4.6810	5.4373	3.0632	2.4688	2.4743	2.1488	3.3083	3.5665
H11	2.1211	2.5645	1.1047	2.8557	4.0650	2.1732	3.8401	2.4976	2.6072	1.7582		3.6694	2.6072	4.5619	4.4468	4.6791	2.5549	3.0724	2.4969	3.6545	4.4516	4.6332
H12	2.0813	2.4660	3.3233	1.0920	2.7054	4.5484	2.1376	3.5333	2.4976	3.5333	3.6694		1.7582	2.1488	3.3083	3.5665	4.8222	4.6810	5.4373	3.0632	2.4688	2.4743
H13	2.1211	2.8557	2.5645	1.1047	3.8401	4.0650	2.1732	3.6694	2.6072	2.4976	2.6072	1.7582		3.6545	4.4516	4.6332	4.5619	4.4468	4.6791	2.5549	3.0724	2.4969
H14	2.7773	2.1807	4.1948	2.8990	1.0917	4.9198	3.8725	3.0632	2.5549	4.8222	4.5619	2.1488	3.6545		1.7652	1.7635	4.7461	4.9875	5.9654	4.7461	3.6674	4.3940
H15	2.7268	2.1520	3.8967	3.5802	1.0911	4.0519	4.3813	2.4688	3.0724	4.6810	4.4468	3.3083	4.4516	1.7652		1.7760	3.6674	3.9721	5.1293	4.9875	3.9721	5.2017
H16	3.4230	2.1654	4.5349	4.0734	1.0921	4.9391	5.2678	2.4743	2.4969	5.4373	4.6791	3.5665	4.6332	1.7635	1.7760		4.3940	5.2017	5.9259	5.9654	5.1293	5.9259
H17	2.7773	2.8990	2.1807	4.1948	3.8725	1.0917	4.9198	2.1488	3.6545	3.0632	2.5549	4.8222	4.5619	4.7461	3.6674	4.3940		1.7652	1.7635	4.7461	4.9875	5.9654
H18	2.7268	3.5802	2.1520	3.8967	4.3813	1.0911	4.0519	3.3083	4.4516	2.4688	3.0724	4.6810	4.4468	4.9875	3.9721	5.2017	1.7652		1.7760	3.6674	3.9721	5.1293
H19	3.4230	4.0734	2.1654	4.5349	5.2678	1.0921	4.9391	3.5665	4.6332	2.4743	2.4969	5.4373	4.6791	5.9654	5.1293	5.9259	1.7635	1.7760		4.3940	5.2017	5.9260
H20	2.7773	4.1948	2.8990	2.1807	4.9198	3.8725	1.0917	4.8222	4.5619	2.1488	3.6545	3.0632	2.5549	4.7461	4.9875	5.9654	4.7461	3.6674	4.3940		1.7652	1.7635
H21	2.7268	3.8967	3.5802	2.1520	4.0519	4.3813	1.0911	4.6810	4.4468	3.3083	4.4516	2.4688	3.0724	3.6674	3.9721	5.1293	4.9875	3.9721	5.2017	1.7652		1.7760
H22	3.4230	4.5349	4.0734	2.1654	4.9391	5.2678	1.0921	5.4373	4.6791	3.5665	4.6332	2.4743	2.4969	4.3940	5.2017	5.9259	5.9654	5.1293	5.9260	1.7635	1.7760

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.370	N1	C2	H8	108.249
N1	C2	H9	110.655	N1	C3	C6	112.370
N1	C3	H10	108.249	N1	C3	H11	110.655
N1	C4	C7	112.370	N1	C4	H12	108.249
N1	C4	H13	110.655	C2	N1	C3	111.291
C2	N1	C4	111.291	C2	C5	H14	111.911
C2	C5	H15	109.657	C2	C5	H16	110.659
C3	N1	C4	111.291	C3	C6	H17	111.911
C3	C6	H18	109.657	C3	C6	H19	110.659
C4	C7	H20	111.911	C4	C7	H21	109.657
C4	C7	H22	110.659	C5	C2	H8	108.481
C5	C2	H9	110.526	C6	C3	H10	108.481
C6	C3	H11	110.526	C7	C4	H12	108.481
C7	C4	H13	110.526	H8	C2	H9	106.325
H10	C3	H11	106.325	H12	C4	H13	106.325
H14	C5	H15	107.938	H14	C5	H16	107.707
H15	C5	H16	108.873	H17	C6	H18	107.938
H17	C6	H19	107.707	H18	C6	H19	108.873
H20	C7	H21	107.938	H20	C7	H22	107.707
H21	C7	H22	108.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.351
2	C	-0.206
3	C	-0.206
4	C	-0.206
5	C	-0.349
6	C	-0.349
7	C	-0.349
8	H	0.141
9	H	0.129
10	H	0.141
11	H	0.129
12	H	0.141
13	H	0.129
14	H	0.128
15	H	0.142
16	H	0.132
17	H	0.128
18	H	0.142
19	H	0.132
20	H	0.128
21	H	0.142
22	H	0.132

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	0.634	0.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.680	0.000	0.000
y	0.000	-46.680	0.000
z	0.000	0.000	-49.305

Traceless
	x	y	z
x	1.312	0.000	0.000
y	0.000	1.312	0.000
z	0.000	0.000	-2.625

Polar
3z²-r²	-5.249
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	12.240	-0.001	0.005
y	-0.001	12.229	0.007
z	0.005	0.007	10.494

<r²> (average value of r²) Å²

<r²>	286.113
(<r²>)^1/2	16.915

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: M06-2X/6-311G**

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: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)