CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-286.126277
Energy at 298.15K	-286.139810
HF Energy	-285.522061
Nuclear repulsion energy	260.133560

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3086	12.97
2	A	3207	3061	19.92
3	A	3179	3035	27.20
4	A	3133	2990	27.16
5	A	3105	2963	0.94
6	A	2980	2845	104.98
7	A	1617	1544	9.34
8	A	1593	1521	0.95
9	A	1587	1515	15.89
10	A	1485	1418	7.11
11	A	1458	1392	20.95
12	A	1423	1359	26.31
13	A	1343	1282	11.26
14	A	1224	1168	0.69
15	A	1191	1137	6.14
16	A	1042	995	1.87
17	A	941	898	3.88
18	A	874	834	3.04
19	A	727	694	10.62
20	A	454	434	2.51
21	A	421	401	0.18
22	A	230	219	0.00
23	A	215	205	2.61
24	A	117	112	0.43
25	A	3206	3061	0.54
26	A	3179	3035	10.28
27	A	3125	2982	0.15
28	A	3104	2963	34.05
29	A	2975	2840	1.29
30	A	1617	1543	2.28
31	A	1589	1516	2.53
32	A	1583	1511	1.74
33	A	1482	1415	18.05
34	A	1414	1350	29.64
35	A	1354	1292	0.21
36	A	1216	1161	1.98
37	A	1128	1077	5.10
38	A	1072	1023	21.40
39	A	948	905	0.11
40	A	854	816	0.05
41	A	517	494	12.03
42	A	433	413	124.21
43	A	355	339	10.05
44	A	258	246	0.14
45	A	160	153	0.27

Unscaled Zero Point Vibrational Energy (zpe) 34175.5 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 32620.5 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 MP2/3-21G

A	B	C
0.24767	0.06653	0.05807

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.297	0.000
O2	-1.288	-0.497	0.000
H3	-0.979	-1.460	0.000
C4	-0.084	0.319	2.476
C5	-0.084	0.319	-2.476
C6	0.732	-0.115	1.246
C7	0.732	-0.115	-1.246
H8	-1.078	-0.124	2.404
H9	-1.078	-0.124	-2.404
H10	0.904	-1.209	-1.254
H11	0.904	-1.209	1.254
H12	1.706	0.385	-1.218
H13	1.706	0.385	1.218
H14	-0.186	1.407	2.475
H15	-0.186	1.407	-2.475
H16	0.404	-0.002	3.401
H17	0.404	-0.002	-3.401

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.5129	2.0114	2.4771	2.4771	1.5028	1.5028	2.6679	2.6679	2.1581	2.1581	2.0982	2.0982	2.7189	2.7189	3.4383	3.4383
O2	1.5129		1.0119	2.8713	2.8713	2.4039	2.4039	2.4416	2.4416	2.6241	2.6241	3.3503	3.3503	3.3114	3.3114	3.8312	3.8312
H3	2.0114	1.0119		3.1773	3.1773	2.5076	2.5076	2.7520	2.7520	2.2766	2.2766	3.4779	3.4779	3.8699	3.8699	3.9507	3.9507
C4	2.4771	2.8713	3.1773		4.9511	1.5381	3.8346	1.0909	4.9993	4.1498	2.1910	4.1051	2.1880	1.0929	5.0697	1.0947	5.9059
C5	2.4771	2.8713	3.1773	4.9511		3.8346	1.5381	4.9993	1.0909	2.1910	4.1498	2.1880	4.1051	5.0697	1.0929	5.9059	1.0947
C6	1.5028	2.4039	2.5076	1.5381	3.8346		2.4920	2.1487	4.0740	2.7343	1.1066	2.6966	1.0951	2.1611	4.1238	2.1831	4.6603
C7	1.5028	2.4039	2.5076	3.8346	1.5381	2.4920		4.0740	2.1487	1.1066	2.7343	1.0951	2.6966	4.1238	2.1611	4.6603	2.1831
H8	2.6679	2.4416	2.7520	1.0909	4.9993	2.1487	4.0740		4.8077	4.2997	2.5350	4.5967	3.0682	1.7738	5.1908	1.7908	5.9927
H9	2.6679	2.4416	2.7520	4.9993	1.0909	4.0740	2.1487	4.8077		2.5350	4.2997	3.0682	4.5967	5.1908	1.7738	5.9927	1.7908
H10	2.1581	2.6241	2.2766	4.1498	2.1910	2.7343	1.1066	4.2997	2.5350		2.5087	1.7838	3.0488	4.6837	3.0853	4.8354	2.5130
H11	2.1581	2.6241	2.2766	2.1910	4.1498	1.1066	2.7343	2.5350	4.2997	2.5087		3.0488	1.7838	3.0853	4.6837	2.5130	4.8354
H12	2.0982	3.3503	3.4779	4.1051	2.1880	2.6966	1.0951	4.5967	3.0682	1.7838	3.0488		2.4368	4.2737	2.4904	4.8152	2.5708
H13	2.0982	3.3503	3.4779	2.1880	4.1051	1.0951	2.6966	3.0682	4.5967	3.0488	1.7838	2.4368		2.4904	4.2737	2.5708	4.8152
H14	2.7189	3.3114	3.8699	1.0929	5.0697	2.1611	4.1238	1.7738	5.1908	4.6837	3.0853	4.2737	2.4904		4.9499	1.7866	6.0717
H15	2.7189	3.3114	3.8699	5.0697	1.0929	4.1238	2.1611	5.1908	1.7738	3.0853	4.6837	2.4904	4.2737	4.9499		6.0717	1.7866
H16	3.4383	3.8312	3.9507	1.0947	5.9059	2.1831	4.6603	1.7908	5.9927	4.8354	2.5130	4.8152	2.5708	1.7866	6.0717		6.8027
H17	3.4383	3.8312	3.9507	5.9059	1.0947	4.6603	2.1831	5.9927	1.7908	2.5130	4.8354	2.5708	4.8152	6.0717	1.7866	6.8027

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	103.849	N1	C6	C4	109.086
N1	C6	H11	110.675	N1	C6	H13	106.683
N1	C7	C5	109.086	N1	C7	H10	110.675
N1	C7	H12	106.683	O2	N1	C6	105.712
O2	N1	C7	105.712	C4	C6	H11	110.820
C4	C6	H13	111.276	C5	C7	H10	110.820
C5	C7	H12	111.276	C6	N1	C7	112.017
C6	C4	H8	108.428	C6	C4	H14	109.279
C6	C4	H16	110.909	C7	C5	H9	108.428
C7	C5	H15	109.279	C7	C5	H17	110.909
H8	C4	H14	108.627	H8	C4	H16	110.043
H9	C5	H15	108.627	H9	C5	H17	110.043
H10	C7	H12	108.225	H11	C6	H13	108.225
H14	C4	H16	109.512	H15	C5	H17	109.512

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.245	-0.242
2	O	-0.418	-0.435
3	H	0.326	0.395
4	C	-0.535	-0.174
5	C	-0.535	-0.174
6	C	-0.223	0.034
7	C	-0.223	0.034
8	H	0.207	0.070
9	H	0.207	0.070
10	H	0.148	0.022
11	H	0.148	0.022
12	H	0.198	0.075
13	H	0.198	0.075
14	H	0.200	0.066
15	H	0.200	0.066
16	H	0.172	0.048
17	H	0.172	0.048

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.013	-1.802	0.000	2.702
CHELPG
AIM
ESP	1.967	-1.814	0.000	2.676

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.565	1.604	0.000
y	1.604	-38.087	0.000
z	0.000	0.000	-38.461

Traceless
	x	y	z
x	-3.291	1.604	0.000
y	1.604	1.926	0.000
z	0.000	0.000	1.365

Polar
3z²-r²	2.730
x²-y²	-3.478
xy	1.604
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.159	0.310	0.000
y	0.310	6.967	0.000
z	0.000	0.000	8.604

<r²> (average value of r²) Å²

<r²>	213.783
(<r²>)^1/2	14.621

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/3-21G

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 C4H11NO (Diethylhydroxylamine)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)