CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-288.618795
Energy at 298.15K	-288.632286
HF Energy	-288.330568
Nuclear repulsion energy	263.717745

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3336	4.96
2	A'	3192	3029	37.17
3	A'	3170	3009	36.74
4	A'	3119	2961	39.24
5	A'	3096	2939	2.35
6	A'	2952	2802	145.38
7	A'	1563	1484	8.06
8	A'	1541	1463	0.19
9	A'	1536	1458	16.31
10	A'	1474	1399	16.30
11	A'	1450	1376	38.68
12	A'	1431	1358	2.06
13	A'	1335	1267	3.84
14	A'	1214	1153	0.26
15	A'	1194	1133	12.33
16	A'	1097	1042	2.79
17	A'	964	915	11.96
18	A'	848	805	2.08
19	A'	785	745	18.95
20	A'	471	447	4.10
21	A'	431	409	0.08
22	A'	222	210	0.12
23	A'	213	202	2.29
24	A'	112	107	0.43
25	A"	3191	3029	0.14
26	A"	3170	3009	13.22
27	A"	3107	2949	0.00
28	A"	3095	2938	42.91
29	A"	2940	2791	4.88
30	A"	1561	1481	0.47
31	A"	1537	1459	1.08
32	A"	1529	1451	2.18
33	A"	1455	1381	21.01
34	A"	1414	1343	32.31
35	A"	1329	1261	1.71
36	A"	1230	1167	0.55
37	A"	1122	1065	1.32
38	A"	1100	1045	23.10
39	A"	973	924	0.05
40	A"	826	784	0.01
41	A"	556	528	27.67
42	A"	431	410	94.82
43	A"	351	333	3.85
44	A"	256	243	0.02
45	A"	141	133	0.17

Unscaled Zero Point Vibrational Energy (zpe) 34117.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 32384.5 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 B2PLYP/6-31G*

A	B	C
0.25711	0.06736	0.05905

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.184	-0.161	0.000
O2	1.011	-0.900	0.000
H3	1.782	-0.285	0.000
C4	-0.247	-0.185	2.493
C5	-0.247	-0.185	-2.493
C6	-0.247	0.664	1.219
C7	-0.247	0.664	-1.219
H8	0.665	-0.777	2.553
H9	0.665	-0.777	-2.553
H10	0.599	1.372	-1.233
H11	0.599	1.372	1.233
H12	-1.172	1.249	-1.168
H13	-1.172	1.249	1.168
H14	-1.102	-0.864	2.485
H15	-1.102	-0.864	-2.485
H16	-0.312	0.454	3.378
H17	-0.312	0.454	-3.378

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4046	1.9700	2.4942	2.4942	1.4731	1.4731	2.7605	2.7605	2.1173	2.1173	2.0801	2.0801	2.7404	2.7404	3.4355	3.4355
O2	1.4046		0.9863	2.8827	2.8827	2.3482	2.3482	2.5797	2.5797	2.6175	2.6175	3.2776	3.2776	3.2613	3.2613	3.8717	3.8717
H3	1.9700	0.9863		3.2165	3.2165	2.5508	2.5508	2.8303	2.8303	2.3809	2.3809	3.5274	3.5274	3.8503	3.8503	4.0422	4.0422
C4	2.4942	2.8827	3.2165		4.9865	1.5312	3.8080	1.0893	5.1626	4.1265	2.1741	4.0389	2.1603	1.0913	5.0960	1.0930	5.9059
C5	2.4942	2.8827	3.2165	4.9865		3.8080	1.5312	5.1626	1.0893	2.1741	4.1265	2.1603	4.0389	5.0960	1.0913	5.9059	1.0930
C6	1.4731	2.3482	2.5508	1.5312	3.8080		2.4378	2.1657	4.1401	2.6891	1.1032	2.6253	1.0950	2.1601	4.0963	2.1698	4.6018
C7	1.4731	2.3482	2.5508	3.8080	1.5312	2.4378		4.1401	2.1657	1.1032	2.6891	1.0950	2.6253	4.0963	2.1601	4.6018	2.1698
H8	2.7605	2.5797	2.8303	1.0893	5.1626	2.1657	4.1401		5.1069	4.3547	2.5230	4.6179	3.0656	1.7700	5.3394	1.7746	6.1358
H9	2.7605	2.5797	2.8303	5.1626	1.0893	4.1401	2.1657	5.1069		2.5230	4.3547	3.0656	4.6179	5.3394	1.7700	6.1358	1.7746
H10	2.1173	2.6175	2.3809	4.1265	2.1741	2.6891	1.1032	4.3547	2.5230		2.4669	1.7759	2.9858	4.6598	3.0749	4.7889	2.5037
H11	2.1173	2.6175	2.3809	2.1741	4.1265	1.1032	2.6891	2.5230	4.3547	2.4669		2.9858	1.7759	3.0749	4.6598	2.5037	4.7889
H12	2.0801	3.2776	3.5274	4.0389	2.1603	2.6253	1.0950	4.6179	3.0656	1.7759	2.9858		2.3355	4.2199	2.4905	4.6938	2.5009
H13	2.0801	3.2776	3.5274	2.1603	4.0389	1.0950	2.6253	3.0656	4.6179	2.9858	1.7759	2.3355		2.4905	4.2199	2.5009	4.6938
H14	2.7404	3.2613	3.8503	1.0913	5.0960	2.1601	4.0963	1.7700	5.3394	4.6598	3.0749	4.2199	2.4905		4.9691	1.7773	6.0602
H15	2.7404	3.2613	3.8503	5.0960	1.0913	4.0963	2.1601	5.3394	1.7700	3.0749	4.6598	2.4905	4.2199	4.9691		6.0602	1.7773
H16	3.4355	3.8717	4.0422	1.0930	5.9059	2.1698	4.6018	1.7746	6.1358	4.7889	2.5037	4.6938	2.5009	1.7773	6.0602		6.7552
H17	3.4355	3.8717	4.0422	5.9059	1.0930	4.6018	2.1698	6.1358	1.7746	2.5037	4.7889	2.5009	4.6938	6.0602	1.7773	6.7552

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	109.729	N1	C6	C4	112.221
N1	C6	H11	109.699	N1	C6	H13	107.267
N1	C7	C5	112.221	N1	C7	H10	109.699
N1	C7	H12	107.267	O2	N1	C6	109.345
O2	N1	C7	109.345	C4	C6	H11	110.167
C4	C6	H13	109.572	C5	C7	H10	110.167
C5	C7	H12	109.572	C6	N1	C7	111.669
C6	C4	H8	110.331	C6	C4	H14	109.774
C6	C4	H16	110.439	C7	C5	H9	110.331
C7	C5	H15	109.774	C7	C5	H17	110.439
H8	C4	H14	108.525	H8	C4	H16	108.812
H9	C5	H15	108.525	H9	C5	H17	108.812
H10	C7	H12	107.777	H11	C6	H13	107.777
H14	C4	H16	108.917	H15	C5	H17	108.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.191
2	O	-0.551
3	H	0.388
4	C	-0.456
5	C	-0.456
6	C	-0.120
7	C	-0.120
8	H	0.175
9	H	0.175
10	H	0.110
11	H	0.110
12	H	0.155
13	H	0.155
14	H	0.167
15	H	0.167
16	H	0.146
17	H	0.146

Electric dipole moments

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	7.802	-0.202	0.000
y	-0.202	7.415	0.000
z	0.000	0.000	9.284

<r²> (average value of r²) Å²

<r²>	210.847
(<r²>)^1/2	14.521

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)