CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-287.384623
Energy at 298.15K	-287.398080
Nuclear repulsion energy	261.120264

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3074	26.28
2	A	3161	3050	22.44
3	A	3137	3027	32.36
4	A	3094	2985	28.32
5	A	3071	2963	1.92
6	A	2933	2830	120.38
7	A	1583	1527	10.95
8	A	1555	1500	1.75
9	A	1548	1494	20.42
10	A	1452	1401	8.73
11	A	1438	1387	26.12
12	A	1403	1354	14.05
13	A	1321	1275	8.40
14	A	1198	1156	0.99
15	A	1171	1130	8.11
16	A	1038	1002	1.81
17	A	942	909	6.38
18	A	862	831	4.16
19	A	728	703	14.37
20	A	442	427	2.84
21	A	417	402	0.48
22	A	221	214	0.05
23	A	214	206	2.51
24	A	116	111	0.43
25	A	3160	3049	0.69
26	A	3137	3027	11.65
27	A	3083	2975	0.00
28	A	3070	2963	39.40
29	A	2922	2819	3.40
30	A	1582	1526	2.62
31	A	1549	1495	3.40
32	A	1542	1488	2.17
33	A	1449	1398	23.70
34	A	1384	1335	34.20
35	A	1330	1283	0.25
36	A	1198	1156	0.49
37	A	1109	1070	5.50
38	A	1067	1029	29.62
39	A	945	912	0.25
40	A	842	812	0.13
41	A	522	504	22.73
42	A	441	425	106.42
43	A	352	339	8.91
44	A	244	236	0.01
45	A	158	152	0.11

Unscaled Zero Point Vibrational Energy (zpe) 33656.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 32475.2 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 B3LYP/3-21G

A	B	C
0.25024	0.06694	0.05844

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.279	0.000
O2	-1.276	-0.502	0.000
H3	-0.980	-1.473	0.000
C4	-0.087	0.319	2.468
C5	-0.087	0.319	-2.468
C6	0.729	-0.106	1.241
C7	0.729	-0.106	-1.241
H8	-1.080	-0.128	2.393
H9	-1.080	-0.128	-2.393
H10	0.921	-1.196	-1.259
H11	0.921	-1.196	1.259
H12	1.695	0.409	-1.213
H13	1.695	0.409	1.213
H14	-0.197	1.407	2.478
H15	-0.197	1.407	-2.478
H16	0.400	-0.006	3.393
H17	0.400	-0.006	-3.393

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4957	2.0077	2.4700	2.4700	1.4899	1.4899	2.6563	2.6563	2.1471	2.1471	2.0886	2.0886	2.7292	2.7292	3.4285	3.4285
O2	1.4957		1.0153	2.8599	2.8599	2.3908	2.3908	2.4295	2.4295	2.6258	2.6258	3.3358	3.3358	3.3082	3.3082	3.8166	3.8166
H3	2.0077	1.0153		3.1782	3.1782	2.5162	2.5162	2.7467	2.7467	2.2973	2.2973	3.4888	3.4888	3.8788	3.8788	3.9458	3.9458
C4	2.4700	2.8599	3.1782		4.9363	1.5331	3.8216	1.0918	4.9812	4.1474	2.1850	4.0908	2.1814	1.0935	5.0651	1.0945	5.8904
C5	2.4700	2.8599	3.1782	4.9363		3.8216	1.5331	4.9812	1.0918	2.1850	4.1474	2.1814	4.0908	5.0651	1.0935	5.8904	1.0945
C6	1.4899	2.3908	2.5162	1.5331	3.8216		2.4824	2.1443	4.0591	2.7343	1.1076	2.6874	1.0952	2.1615	4.1198	2.1792	4.6470
C7	1.4899	2.3908	2.5162	3.8216	1.5331	2.4824		4.0591	2.1443	1.1076	2.7343	1.0952	2.6874	4.1198	2.1615	4.6470	2.1792
H8	2.6563	2.4295	2.7467	1.0918	4.9812	2.1443	4.0591		4.7851	4.2988	2.5364	4.5815	3.0629	1.7724	5.1819	1.7905	5.9732
H9	2.6563	2.4295	2.7467	4.9812	1.0918	4.0591	2.1443	4.7851		2.5364	4.2988	3.0629	4.5815	5.1819	1.7724	5.9732	1.7905
H10	2.1471	2.6258	2.2973	4.1474	2.1850	2.7343	1.1076	4.2988	2.5364		2.5175	1.7824	3.0471	4.6889	3.0840	4.8299	2.4986
H11	2.1471	2.6258	2.2973	2.1850	4.1474	1.1076	2.7343	2.5364	4.2988	2.5175		3.0471	1.7824	3.0840	4.6889	2.4986	4.8299
H12	2.0886	3.3358	3.4888	4.0908	2.1814	2.6874	1.0952	4.5815	3.0629	1.7824	3.0471		2.4261	4.2656	2.4848	4.8028	2.5696
H13	2.0886	3.3358	3.4888	2.1814	4.0908	1.0952	2.6874	3.0629	4.5815	3.0471	1.7824	2.4261		2.4848	4.2656	2.5696	4.8028
H14	2.7292	3.3082	3.8788	1.0935	5.0651	2.1615	4.1198	1.7724	5.1819	4.6889	3.0840	4.2656	2.4848		4.9551	1.7863	6.0677
H15	2.7292	3.3082	3.8788	5.0651	1.0935	4.1198	2.1615	5.1819	1.7724	3.0840	4.6889	2.4848	4.2656	4.9551		6.0677	1.7863
H16	3.4285	3.8166	3.9458	1.0945	5.8904	2.1792	4.6470	1.7905	5.9732	4.8299	2.4986	4.8028	2.5696	1.7863	6.0677		6.7862
H17	3.4285	3.8166	3.9458	5.8904	1.0945	4.6470	2.1792	5.9732	1.7905	2.4986	4.8299	2.5696	4.8028	6.0677	1.7863	6.7862

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	104.548	N1	C6	C4	109.576
N1	C6	H11	110.642	N1	C6	H13	106.796
N1	C7	C5	109.576	N1	C7	H10	110.642
N1	C7	H12	106.796	O2	N1	C6	106.408
O2	N1	C7	106.408	C4	C6	H11	110.632
C4	C6	H13	111.094	C5	C7	H10	110.632
C5	C7	H12	111.094	C6	N1	C7	112.834
C6	C4	H8	108.384	C6	C4	H14	109.623
C6	C4	H16	110.958	C7	C5	H9	108.384
C7	C5	H15	109.623	C7	C5	H17	110.958
H8	C4	H14	108.405	H8	C4	H16	109.968
H9	C5	H15	108.405	H9	C5	H17	109.968
H10	C7	H12	108.027	H11	C6	H13	108.027
H14	C4	H16	109.456	H15	C5	H17	109.456

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.245	-0.221
2	O	-0.414	-0.425
3	H	0.317	0.378
4	C	-0.551	-0.204
5	C	-0.551	-0.204
6	C	-0.230	0.015
7	C	-0.230	0.015
8	H	0.212	0.079
9	H	0.212	0.079
10	H	0.154	0.029
11	H	0.154	0.029
12	H	0.204	0.082
13	H	0.204	0.082
14	H	0.205	0.075
15	H	0.205	0.075
16	H	0.178	0.059
17	H	0.178	0.059

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

	x	y	z	Total
	1.992	-1.665	0.000	2.596
CHELPG
AIM
ESP	1.945	-1.680	0.000	2.570

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.583	1.541	0.000
y	1.541	-37.232	0.000
z	0.000	0.000	-37.433

Traceless
	x	y	z
x	-3.250	1.541	0.000
y	1.541	1.776	0.000
z	0.000	0.000	1.475

Polar
3z²-r²	2.949
x²-y²	-3.351
xy	1.541
xz	0.000
yz	0.000

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

	x	y	z
x	7.333	0.330	0.000
y	0.330	7.151	0.000
z	0.000	0.000	9.042

<r²> (average value of r²) Å²

<r²>	212.334
(<r²>)^1/2	14.572

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)