CCCBDB calculation results Page

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

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-285.527220
Energy at 298.15K	-285.540955
Nuclear repulsion energy	262.988389

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3333	0.16
2	A	3309	2997	36.64
3	A	3277	2967	39.66
4	A	3261	2953	29.08
5	A	3215	2911	0.84
6	A	3124	2829	117.05
7	A	1685	1526	13.64
8	A	1672	1514	1.78
9	A	1658	1501	15.57
10	A	1572	1423	6.88
11	A	1558	1411	23.19
12	A	1519	1375	23.63
13	A	1433	1297	14.21
14	A	1321	1196	0.35
15	A	1272	1152	11.94
16	A	1135	1028	2.74
17	A	1042	944	9.05
18	A	918	831	4.25
19	A	814	737	15.33
20	A	460	416	3.46
21	A	439	397	0.60
22	A	226	204	0.35
23	A	220	200	3.52
24	A	110	99	0.61
25	A	3308	2996	0.18
26	A	3277	2967	14.95
27	A	3248	2942	0.02
28	A	3214	2911	53.48
29	A	3116	2822	1.61
30	A	1682	1524	0.56
31	A	1663	1506	6.69
32	A	1657	1500	0.03
33	A	1570	1422	12.40
34	A	1510	1368	32.16
35	A	1437	1301	1.62
36	A	1304	1181	0.08
37	A	1197	1084	2.67
38	A	1176	1065	36.14
39	A	989	896	0.29
40	A	898	813	0.50
41	A	554	502	10.25
42	A	439	398	150.63
43	A	365	330	16.38
44	A	258	234	0.11
45	A	149	135	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35963.7 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 32568.7 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 HF/3-21G

A	B	C
0.25068	0.06727	0.05915

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.206	0.000
O2	-1.261	-0.521	0.000
H3	-1.043	-1.474	0.000
C4	-0.078	0.373	2.451
C5	-0.078	0.373	-2.451
C6	0.716	-0.130	1.244
C7	0.716	-0.130	-1.244
H8	-1.064	-0.070	2.445
H9	-1.064	-0.070	-2.445
H10	0.885	-1.207	-1.314
H11	0.885	-1.207	1.314
H12	1.681	0.357	-1.195
H13	1.681	0.357	1.195
H14	-0.188	1.447	2.386
H15	-0.188	1.447	-2.386
H16	0.426	0.120	3.376
H17	0.426	0.120	-3.376

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4560	1.9778	2.4577	2.4577	1.4745	1.4745	2.6806	2.6806	2.1231	2.1231	2.0680	2.0680	2.6962	2.6962	3.4039	3.4039
O2	1.4560		0.9775	2.8644	2.8644	2.3688	2.3688	2.4942	2.4942	2.6088	2.6088	3.2948	3.2948	3.2744	3.2744	3.8283	3.8283
H3	1.9778	0.9775		3.2169	3.2169	2.5396	2.5396	2.8197	2.8197	2.3492	2.3492	3.4933	3.4933	3.8680	3.8680	4.0121	4.0121
C4	2.4577	2.8644	3.2169		4.9015	1.5297	3.8129	1.0800	5.0136	4.1952	2.1715	4.0484	2.1612	1.0820	4.9560	1.0840	5.8540
C5	2.4577	2.8644	3.2169	4.9015		3.8129	1.5297	5.0136	1.0800	2.1715	4.1952	2.1612	4.0484	4.9560	1.0820	5.8540	1.0840
C6	1.4745	2.3688	2.5396	1.5297	3.8129		2.4886	2.1477	4.0966	2.7810	1.0919	2.6684	1.0820	2.1469	4.0603	2.1657	4.6361
C7	1.4745	2.3688	2.5396	3.8129	1.5297	2.4886		4.0966	2.1477	1.0919	2.7810	1.0820	2.6684	4.0603	2.1469	4.6361	2.1657
H8	2.6806	2.4942	2.8197	1.0800	5.0136	2.1477	4.0966		4.8902	4.3845	2.5238	4.5789	3.0455	1.7530	5.1391	1.7670	6.0117
H9	2.6806	2.4942	2.8197	5.0136	1.0800	4.0966	2.1477	4.8902		2.5238	4.3845	3.0455	4.5789	5.1391	1.7530	6.0117	1.7670
H10	2.1231	2.6088	2.3492	4.1952	2.1715	2.7810	1.0919	4.3845	2.5238		2.6287	1.7587	3.0623	4.6786	3.0569	4.8958	2.4941
H11	2.1231	2.6088	2.3492	2.1715	4.1952	1.0919	2.7810	2.5238	4.3845	2.6287		3.0623	1.7587	3.0569	4.6786	2.4941	4.8958
H12	2.0680	3.2948	3.4933	4.0484	2.1612	2.6684	1.0820	4.5789	3.0455	1.7587	3.0623		2.3908	4.1840	2.4690	4.7463	2.5267
H13	2.0680	3.2948	3.4933	2.1612	4.0484	1.0820	2.6684	3.0455	4.5789	3.0623	1.7587	2.3908		2.4690	4.1840	2.5267	4.7463
H14	2.6962	3.2744	3.8680	1.0820	4.9560	2.1469	4.0603	1.7530	5.1391	4.6786	3.0569	4.1840	2.4690		4.7722	1.7662	5.9449
H15	2.6962	3.2744	3.8680	4.9560	1.0820	4.0603	2.1469	5.1391	1.7530	3.0569	4.6786	2.4690	4.1840	4.7722		5.9449	1.7662
H16	3.4039	3.8283	4.0121	1.0840	5.8540	2.1657	4.6361	1.7670	6.0117	4.8958	2.4941	4.7463	2.5267	1.7662	5.9449		6.7519
H17	3.4039	3.8283	4.0121	5.8540	1.0840	4.6361	2.1657	6.0117	1.7670	2.4941	4.8958	2.5267	4.7463	5.9449	1.7662	6.7519

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.082	N1	C6	C4	109.773
N1	C6	H11	110.753	N1	C6	H13	106.977
N1	C7	C5	109.773	N1	C7	H10	110.753
N1	C7	H12	106.977	O2	N1	C6	107.862
O2	N1	C7	107.862	C4	C6	H11	110.746
C4	C6	H13	110.516	C5	C7	H10	110.746
C5	C7	H12	110.516	C6	N1	C7	115.103
C6	C4	H8	109.561	C6	C4	H14	109.382
C6	C4	H16	110.759	C7	C5	H9	109.561
C7	C5	H15	109.382	C7	C5	H17	110.759
H8	C4	H14	108.350	H8	C4	H16	109.488
H9	C5	H15	108.350	H9	C5	H17	109.488
H10	C7	H12	107.994	H11	C6	H13	107.994
H14	C4	H16	109.260	H15	C5	H17	109.260

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	N	-0.333	-0.242	-0.223
2	O	-0.513	-0.494	-0.542
3	H	0.364	0.411	0.447
4	C	-0.583	-0.063	-0.187
5	C	-0.583	-0.063	-0.187
6	C	-0.209	0.113	0.017
7	C	-0.209	0.113	0.017
8	H	0.231	0.038	0.085
9	H	0.231	0.038	0.085
10	H	0.171	-0.003	0.040
11	H	0.171	-0.003	0.040
12	H	0.220	0.039	0.083
13	H	0.220	0.039	0.083
14	H	0.222	0.031	0.070
15	H	0.222	0.031	0.070
16	H	0.188	0.007	0.050
17	H	0.188	0.007	0.050

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

	x	y	z	Total
	2.255	-1.895	0.000	2.945
CHELPG	1.491	-2.037	0.000	2.524
AIM
ESP	2.198	-1.923	0.000	2.920

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.269	1.648	0.000
y	1.648	-37.154	0.000
z	0.000	0.000	-37.621

Traceless
	x	y	z
x	-3.881	1.648	0.000
y	1.648	2.290	0.000
z	0.000	0.000	1.591

Polar
3z²-r²	3.182
x²-y²	-4.115
xy	1.648
xz	0.000
yz	0.000

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

	x	y	z
x	7.038	0.361	0.000
y	0.361	6.822	0.000
z	0.000	0.000	8.202

<r²> (average value of r²) Å²

<r²>	211.133
(<r²>)^1/2	14.530

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

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

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)