CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-288.214903
Energy at 298.15K	-288.228442
HF Energy	-287.216076
Nuclear repulsion energy	264.578671

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3429	1.22
2	A	3205	3038	30.91
3	A	3184	3018	29.11
4	A	3139	2976	28.65
5	A	3096	2935	2.28
6	A	2966	2812	141.32
7	A	1537	1457	12.03
8	A	1516	1437	0.95
9	A	1509	1430	16.57
10	A	1457	1381	15.51
11	A	1427	1353	36.40
12	A	1415	1341	9.95
13	A	1324	1255	3.59
14	A	1213	1150	0.75
15	A	1194	1132	11.66
16	A	1108	1050	3.07
17	A	965	915	10.11
18	A	847	803	1.36
19	A	793	751	20.03
20	A	484	459	4.16
21	A	435	413	0.07
22	A	219	207	0.30
23	A	212	201	1.76
24	A	116	110	0.43
25	A	3204	3037	0.02
26	A	3184	3018	10.83
27	A	3128	2965	0.41
28	A	3096	2935	41.40
29	A	2957	2803	3.23
30	A	1533	1453	0.36
31	A	1510	1431	0.86
32	A	1502	1423	2.34
33	A	1434	1360	21.83
34	A	1406	1333	20.14
35	A	1321	1252	0.54
36	A	1227	1163	2.38
37	A	1121	1063	4.33
38	A	1098	1040	14.75
39	A	973	923	0.03
40	A	825	782	0.00
41	A	562	533	30.17
42	A	414	393	99.14
43	A	348	330	2.92
44	A	255	242	0.04
45	A	134	127	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34104.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 32328.0 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/TZVP

A	B	C
0.25890	0.06787	0.05935

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.177	-0.172	0.000
O2	1.028	-0.893	0.000
H3	1.779	-0.263	0.000
C4	-0.252	-0.179	2.487
C5	-0.252	-0.179	-2.487
C6	-0.252	0.656	1.210
C7	-0.252	0.656	-1.210
H8	0.663	-0.760	2.564
H9	0.663	-0.760	-2.564
H10	0.589	1.367	-1.221
H11	0.589	1.367	1.221
H12	-1.180	1.227	-1.147
H13	-1.180	1.227	1.147
H14	-1.099	-0.862	2.477
H15	-1.099	-0.862	-2.477
H16	-0.330	0.470	3.360
H17	-0.330	0.470	-3.360

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4039	1.9574	2.4883	2.4883	1.4682	1.4682	2.7608	2.7608	2.1088	2.1088	2.0690	2.0690	2.7316	2.7316	3.4238	3.4238
O2	1.4039		0.9804	2.8870	2.8870	2.3458	2.3458	2.5929	2.5929	2.6063	2.6063	3.2691	3.2691	3.2649	3.2649	3.8717	3.8717
H3	1.9574	0.9804		3.2121	3.2121	2.5364	2.5364	2.8397	2.8397	2.3585	2.3585	3.5059	3.5059	3.8440	3.8440	4.0337	4.0337
C4	2.4883	2.8870	3.2121		4.9742	1.5257	3.7903	1.0865	5.1657	4.1048	2.1683	4.0059	2.1524	1.0886	5.0816	1.0902	5.8831
C5	2.4883	2.8870	3.2121	4.9742		3.7903	1.5257	5.1657	1.0865	2.1683	4.1048	2.1524	4.0059	5.0816	1.0886	5.8831	1.0902
C6	1.4682	2.3458	2.5364	1.5257	3.7903		2.4202	2.1617	4.1330	2.6692	1.1020	2.5970	1.0914	2.1511	4.0761	2.1589	4.5741
C7	1.4682	2.3458	2.5364	3.7903	1.5257	2.4202		4.1330	2.1617	1.1020	2.6692	1.0914	2.5970	4.0761	2.1511	4.5741	2.1589
H8	2.7608	2.5929	2.8397	1.0865	5.1657	2.1617	4.1330		5.1271	4.3419	2.5162	4.5950	3.0577	1.7674	5.3403	1.7698	6.1304
H9	2.7608	2.5929	2.8397	5.1657	1.0865	4.1330	2.1617	5.1271		2.5162	4.3419	3.0577	4.5950	5.3403	1.7674	6.1304	1.7698
H10	2.1088	2.6063	2.3585	4.1048	2.1683	2.6692	1.1020	4.3419	2.5162		2.4421	1.7766	2.9597	4.6363	3.0659	4.7573	2.4946
H11	2.1088	2.6063	2.3585	2.1683	4.1048	1.1020	2.6692	2.5162	4.3419	2.4421		2.9597	1.7766	3.0659	4.6363	2.4946	4.7573
H12	2.0690	3.2691	3.5059	4.0059	2.1524	2.5970	1.0914	4.5950	3.0577	1.7766	2.9597		2.2946	4.1839	2.4778	4.6483	2.4878
H13	2.0690	3.2691	3.5059	2.1524	4.0059	1.0914	2.5970	3.0577	4.5950	2.9597	1.7766	2.2946		2.4778	4.1839	2.4878	4.6483
H14	2.7316	3.2649	3.8440	1.0886	5.0816	2.1511	4.0761	1.7674	5.3403	4.6363	3.0659	4.1839	2.4778		4.9531	1.7742	6.0356
H15	2.7316	3.2649	3.8440	5.0816	1.0886	4.0761	2.1511	5.3403	1.7674	3.0659	4.6363	2.4778	4.1839	4.9531		6.0356	1.7742
H16	3.4238	3.8717	4.0337	1.0902	5.8831	2.1589	4.5741	1.7698	6.1304	4.7573	2.4946	4.6483	2.4878	1.7742	6.0356		6.7191
H17	3.4238	3.8717	4.0337	5.8831	1.0902	4.5741	2.1589	6.1304	1.7698	2.4946	4.7573	2.4878	4.6483	6.0356	1.7742	6.7191

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	109.075	N1	C6	C4	112.413
N1	C6	H11	109.442	N1	C6	H13	106.947
N1	C7	C5	112.413	N1	C7	H10	109.442
N1	C7	H12	106.947	O2	N1	C6	109.506
O2	N1	C7	109.506	C4	C6	H11	110.174
C4	C6	H13	109.543	C5	C7	H10	110.174
C5	C7	H12	109.543	C6	N1	C7	111.017
C6	C4	H8	110.570	C6	C4	H14	109.601
C6	C4	H16	110.117	C7	C5	H9	110.570
C7	C5	H15	109.601	C7	C5	H17	110.117
H8	C4	H14	108.696	H8	C4	H16	108.789
H9	C5	H15	108.696	H9	C5	H17	108.789
H10	C7	H12	108.188	H11	C6	H13	108.188
H14	C4	H16	109.031	H15	C5	H17	109.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)