CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-288.700986
Energy at 298.15K	-288.714195
Nuclear repulsion energy	262.765251

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3398	12.70
2	A	3064	3043	33.00
3	A	3051	3030	32.81
4	A	2994	2974	31.18
5	A	2981	2961	5.06
6	A	2816	2796	156.54
7	A	1461	1451	9.30
8	A	1435	1425	7.67
9	A	1429	1419	18.62
10	A	1379	1370	44.79
11	A	1364	1355	13.51
12	A	1343	1333	0.19
13	A	1257	1249	3.39
14	A	1135	1128	0.14
15	A	1123	1115	12.95
16	A	1046	1039	4.30
17	A	904	898	13.85
18	A	800	794	2.08
19	A	742	737	20.12
20	A	442	439	3.82
21	A	413	410	0.24
22	A	206	205	0.04
23	A	205	204	2.15
24	A	111	110	0.24
25	A	3063	3042	0.08
26	A	3051	3030	11.22
27	A	2983	2963	2.32
28	A	2980	2960	42.30
29	A	2802	2783	7.97
30	A	1459	1449	1.36
31	A	1433	1423	0.52
32	A	1417	1407	1.38
33	A	1353	1343	17.53
34	A	1320	1311	28.32
35	A	1255	1246	1.55
36	A	1162	1154	2.65
37	A	1060	1053	1.26
38	A	1033	1026	24.01
39	A	931	924	0.21
40	A	779	773	0.00
41	A	532	528	22.37
42	A	383	381	87.02
43	A	331	329	0.31
44	A	235	234	0.01
45	A	141	140	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32411.0 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 32187.4 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 PBEPBE/cc-pVTZ

A	B	C
0.25297	0.06690	0.05863

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.158	-0.166	0.000
O2	1.132	-0.798	0.000
H3	1.790	-0.062	0.000
C4	-0.279	-0.218	2.475
C5	-0.279	-0.218	-2.475
C6	-0.279	0.638	1.216
C7	-0.279	0.638	-1.216
H8	0.652	-0.793	2.552
H9	0.652	-0.793	-2.552
H10	0.539	1.397	-1.262
H11	0.539	1.397	1.262
H12	-1.225	1.194	-1.131
H13	-1.225	1.194	1.131
H14	-1.117	-0.927	2.456
H15	-1.117	-0.927	-2.456
H16	-0.374	0.414	3.368
H17	-0.374	0.414	-3.368

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4372	1.9510	2.4784	2.4784	1.4627	1.4627	2.7501	2.7501	2.1261	2.1261	2.0659	2.0659	2.7437	2.7437	3.4248	3.4248
O2	1.4372		0.9871	2.9074	2.9074	2.3522	2.3522	2.5969	2.5969	2.6006	2.6006	3.2875	3.2875	3.3324	3.3324	3.8839	3.8839
H3	1.9510	0.9871		3.2294	3.2294	2.4996	2.4996	2.8882	2.8882	2.2993	2.2993	3.4567	3.4567	3.9022	3.9022	4.0318	4.0318
C4	2.4784	2.9074	3.2294		4.9499	1.5224	3.7889	1.0968	5.1447	4.1522	2.1786	3.9869	2.1669	1.0980	5.0513	1.0986	5.8783
C5	2.4784	2.9074	3.2294	4.9499		3.7889	1.5224	5.1447	1.0968	2.1786	4.1522	2.1669	3.9869	5.0513	1.0980	5.8783	1.0986
C6	1.4627	2.3522	2.4996	1.5224	3.7889		2.4320	2.1677	4.1367	2.7174	1.1161	2.5913	1.1010	2.1653	4.0783	2.1662	4.5910
C7	1.4627	2.3522	2.4996	3.7889	1.5224	2.4320		4.1367	2.1677	1.1161	2.7174	1.1010	2.5913	4.0783	2.1653	4.5910	2.1662
H8	2.7501	2.5969	2.8882	1.0968	5.1447	2.1677	4.1367		5.1042	4.3994	2.5438	4.5869	3.0808	1.7767	5.3126	1.7820	6.1288
H9	2.7501	2.5969	2.8882	5.1447	1.0968	4.1367	2.1677	5.1042		2.5438	4.3994	3.0808	4.5869	5.3126	1.7767	6.1288	1.7820
H10	2.1261	2.6006	2.2993	4.1522	2.1786	2.7174	1.1161	4.3994	2.5438		2.5241	1.7801	2.9799	4.6863	3.0927	4.8208	2.4970
H11	2.1261	2.6006	2.2993	2.1786	4.1522	1.1161	2.7174	2.5438	4.3994	2.5241		2.9799	1.7801	3.0927	4.6863	2.4970	4.8208
H12	2.0659	3.2875	3.4567	3.9869	2.1669	2.5913	1.1010	4.5869	3.0808	1.7801	2.9799		2.2626	4.1686	2.5031	4.6456	2.5176
H13	2.0659	3.2875	3.4567	2.1669	3.9869	1.1010	2.5913	3.0808	4.5869	2.9799	1.7801	2.2626		2.5031	4.1686	2.5176	4.6456
H14	2.7437	3.3324	3.9022	1.0980	5.0513	2.1653	4.0783	1.7767	5.3126	4.6863	3.0927	4.1686	2.5031		4.9111	1.7844	6.0225
H15	2.7437	3.3324	3.9022	5.0513	1.0980	4.0783	2.1653	5.3126	1.7767	3.0927	4.6863	2.5031	4.1686	4.9111		6.0225	1.7844
H16	3.4248	3.8839	4.0318	1.0986	5.8783	2.1662	4.5910	1.7820	6.1288	4.8208	2.4970	4.6456	2.5176	1.7844	6.0225		6.7370
H17	3.4248	3.8839	4.0318	5.8783	1.0986	4.5910	2.1662	6.1288	1.7820	2.4970	4.8208	2.5176	4.6456	6.0225	1.7844	6.7370

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.667	N1	C6	C4	112.237
N1	C6	H11	110.341	N1	C6	H13	106.528
N1	C7	C5	112.237	N1	C7	H10	110.341
N1	C7	H12	106.528	O2	N1	C6	108.407
O2	N1	C7	108.407	C4	C6	H11	110.370
C4	C6	H13	110.348	C5	C7	H10	110.370
C5	C7	H12	110.348	C6	N1	C7	112.473
C6	C4	H8	110.662	C6	C4	H14	110.396
C6	C4	H16	110.433	C7	C5	H9	110.662
C7	C5	H15	110.396	C7	C5	H17	110.433
H8	C4	H14	108.099	H8	C4	H16	108.528
H9	C5	H15	108.099	H9	C5	H17	108.528
H10	C7	H12	106.809	H11	C6	H13	106.809
H14	C4	H16	108.652	H15	C5	H17	108.652

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.057
2	O	-0.273
3	H	0.178
4	C	-0.273
5	C	-0.273
6	C	-0.031
7	C	-0.031
8	H	0.101
9	H	0.101
10	H	0.026
11	H	0.026
12	H	0.071
13	H	0.071
14	H	0.096
15	H	0.096
16	H	0.087
17	H	0.087

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

	x	y	z	Total
	0.053	2.060	0.000	2.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.663	0.653	0.000
y	0.653	-41.709	0.000
z	0.000	0.000	-38.460

Traceless
	x	y	z
x	2.421	0.653	0.000
y	0.653	-3.647	0.000
z	0.000	0.000	1.226

Polar
3z²-r²	2.452
x²-y²	4.046
xy	0.653
xz	0.000
yz	0.000

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

	x	y	z
x	9.449	-0.065	0.000
y	-0.065	9.236	0.000
z	0.000	0.000	11.914

<r²> (average value of r²) Å²

<r²>	212.836
(<r²>)^1/2	14.589

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: PBEPBE/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 C4H11NO (Diethylhydroxylamine)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)