CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-288.974696
Energy at 298.15K	-288.988031
HF Energy	-288.974696
Nuclear repulsion energy	263.197467

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3307	11.75
2	A'	3156	3028	48.55
3	A'	3136	3009	46.54
4	A'	3083	2958	47.42
5	A'	3065	2941	3.49
6	A'	2910	2792	170.57
7	A'	1553	1490	6.20
8	A'	1529	1467	2.05
9	A'	1525	1463	14.07
10	A'	1454	1395	15.09
11	A'	1432	1374	38.51
12	A'	1412	1355	1.55
13	A'	1316	1263	3.01
14	A'	1192	1144	0.61
15	A'	1175	1128	11.65
16	A'	1073	1029	3.12
17	A'	942	904	12.48
18	A'	829	796	2.03
19	A'	770	738	19.70
20	A'	447	429	4.16
21	A'	418	401	0.14
22	A'	212	203	0.03
23	A'	205	196	2.24
24	A'	112	107	0.36
25	A"	3155	3027	0.24
26	A"	3136	3009	16.50
27	A"	3072	2948	0.80
28	A"	3064	2940	53.62
29	A"	2898	2781	6.07
30	A"	1551	1488	0.51
31	A"	1527	1465	0.89
32	A"	1514	1453	2.20
33	A"	1438	1379	14.62
34	A"	1390	1334	41.08
35	A"	1313	1260	1.57
36	A"	1209	1160	0.42
37	A"	1104	1059	0.26
38	A"	1077	1033	26.44
39	A"	958	919	0.04
40	A"	808	775	0.00
41	A"	542	520	31.49
42	A"	420	403	85.40
43	A"	337	323	3.61
44	A"	245	235	0.00
45	A"	141	135	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33646.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 32280.6 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 TPSSh/6-31G*

A	B	C
0.25649	0.06714	0.05884

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.149	-0.146	0.000
O2	1.112	-0.797	0.000
H3	1.792	-0.086	0.000
C4	-0.276	-0.232	2.468
C5	-0.276	-0.232	-2.468
C6	-0.276	0.649	1.221
C7	-0.276	0.649	-1.221
H8	0.663	-0.787	2.549
H9	0.663	-0.787	-2.549
H10	0.536	1.404	-1.285
H11	0.536	1.404	1.285
H12	-1.221	1.200	-1.147
H13	-1.221	1.200	1.147
H14	-1.097	-0.953	2.420
H15	-1.097	-0.953	-2.420
H16	-0.398	0.383	3.367
H17	-0.398	0.383	-3.367

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4189	1.9416	2.4731	2.4731	1.4624	1.4624	2.7511	2.7511	2.1272	2.1272	2.0682	2.0682	2.7213	2.7213	3.4176	3.4176
O2	1.4189		0.9841	2.8876	2.8876	2.3466	2.3466	2.5887	2.5887	2.6132	2.6132	3.2781	3.2781	3.2803	3.2803	3.8744	3.8744
H3	1.9416	0.9841		3.2232	3.2232	2.5109	2.5109	2.8751	2.8751	2.3341	2.3341	3.4705	3.4705	3.8672	3.8672	4.0440	4.0440
C4	2.4731	2.8876	3.2232		4.9367	1.5272	3.7928	1.0933	5.1349	4.1745	2.1760	4.0021	2.1651	1.0945	5.0087	1.0958	5.8691
C5	2.4731	2.8876	3.2232	4.9367		3.7928	1.5272	5.1349	1.0933	2.1760	4.1745	2.1651	4.0021	5.0087	1.0945	5.8691	1.0958
C6	1.4624	2.3466	2.5109	1.5272	3.7928		2.4414	2.1697	4.1420	2.7405	1.1108	2.6086	1.0963	2.1631	4.0612	2.1664	4.5973
C7	1.4624	2.3466	2.5109	3.7928	1.5272	2.4414		4.1420	2.1697	1.1108	2.7405	1.0963	2.6086	4.0612	2.1631	4.5973	2.1664
H8	2.7511	2.5887	2.8751	1.0933	5.1349	2.1697	4.1420		5.0988	4.4184	2.5327	4.6002	3.0757	1.7727	5.2741	1.7785	6.1238
H9	2.7511	2.5887	2.8751	5.1349	1.0933	4.1420	2.1697	5.0988		2.5327	4.4184	3.0757	4.6002	5.2741	1.7727	6.1238	1.7785
H10	2.1272	2.6132	2.3341	4.1745	2.1760	2.7405	1.1108	4.4184	2.5327		2.5707	1.7742	3.0079	4.6853	3.0842	4.8541	2.5001
H11	2.1272	2.6132	2.3341	2.1760	4.1745	1.1108	2.7405	2.5327	4.4184	2.5707		3.0079	1.7742	3.0842	4.6853	2.5001	4.8541
H12	2.0682	3.2781	3.4705	4.0021	2.1651	2.6086	1.0963	4.6002	3.0757	1.7742	3.0079		2.2949	4.1683	2.5038	4.6611	2.5042
H13	2.0682	3.2781	3.4705	2.1651	4.0021	1.0963	2.6086	3.0757	4.6002	3.0079	1.7742	2.2949		2.5038	4.1683	2.5042	4.6611
H14	2.7213	3.2803	3.8672	1.0945	5.0087	2.1631	4.0612	1.7727	5.2741	4.6853	3.0842	4.1683	2.5038		4.8391	1.7810	5.9800
H15	2.7213	3.2803	3.8672	5.0087	1.0945	4.0612	2.1631	5.2741	1.7727	3.0842	4.6853	2.5038	4.1683	4.8391		5.9800	1.7810
H16	3.4176	3.8744	4.0440	1.0958	5.8691	2.1664	4.5973	1.7785	6.1238	4.8541	2.5001	4.6611	2.5042	1.7810	5.9800		6.7344
H17	3.4176	3.8744	4.0440	5.8691	1.0958	4.5973	2.1664	6.1238	1.7785	2.5001	4.8541	2.5042	4.6611	5.9800	1.7810	6.7344

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.393	N1	C6	C4	111.616
N1	C6	H11	110.783	N1	C6	H13	106.993
N1	C7	C5	111.616	N1	C7	H10	110.783
N1	C7	H12	106.993	O2	N1	C6	109.058
O2	N1	C7	109.058	C4	C6	H11	110.155
C4	C6	H13	110.146	C5	C7	H10	110.155
C5	C7	H12	110.146	C6	N1	C7	113.181
C6	C4	H8	110.692	C6	C4	H14	110.101
C6	C4	H16	110.279	C7	C5	H9	110.692
C7	C5	H15	110.101	C7	C5	H17	110.279
H8	C4	H14	108.246	H8	C4	H16	108.662
H9	C5	H15	108.246	H9	C5	H17	108.662
H10	C7	H12	106.995	H11	C6	H13	106.995
H14	C4	H16	108.804	H15	C5	H17	108.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.169
2	O	-0.508
3	H	0.369
4	C	-0.474
5	C	-0.474
6	C	-0.153
7	C	-0.153
8	H	0.178
9	H	0.178
10	H	0.116
11	H	0.116
12	H	0.162
13	H	0.162
14	H	0.173
15	H	0.173
16	H	0.152
17	H	0.152

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

	x	y	z	Total
	0.299	2.292	0.000	2.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.980	-0.206	0.000
y	-0.206	7.610	0.000
z	0.000	0.000	9.655

<r²> (average value of r²) Å²

<r²>	211.278
(<r²>)^1/2	14.535

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: TPSSh/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)