CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-289.076267
Energy at 298.15K	-289.089630
Nuclear repulsion energy	263.372612

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3472	4.01
2	A	3116	3014	39.85
3	A	3097	2995	37.81
4	A	3060	2959	28.89
5	A	3036	2936	3.79
6	A	2892	2796	153.76
7	A	1515	1465	10.29
8	A	1492	1443	1.01
9	A	1488	1438	19.32
10	A	1429	1382	23.55
11	A	1412	1365	27.98
12	A	1400	1354	3.96
13	A	1306	1263	4.58
14	A	1185	1146	0.43
15	A	1162	1123	13.65
16	A	1068	1033	2.87
17	A	948	916	15.26
18	A	827	800	2.10
19	A	770	745	20.27
20	A	457	442	4.03
21	A	422	408	0.13
22	A	212	205	0.75
23	A	210	203	1.95
24	A	109	105	0.41
25	A	3115	3013	0.03
26	A	3097	2995	11.86
27	A	3047	2946	0.04
28	A	3035	2935	49.69
29	A	2878	2783	7.19
30	A	1512	1462	0.96
31	A	1489	1440	0.71
32	A	1477	1429	2.34
33	A	1411	1365	10.83
34	A	1377	1332	29.36
35	A	1302	1259	1.26
36	A	1201	1161	3.78
37	A	1093	1057	4.14
38	A	1073	1038	23.08
39	A	947	916	0.09
40	A	806	779	0.19
41	A	544	526	20.10
42	A	391	378	99.88
43	A	342	331	1.49
44	A	241	233	0.00
45	A	136	131	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33357.9 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 32257.1 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.25327	0.06687	0.05872

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.135	-0.159	0.000
O2	1.159	-0.758	0.000
H3	1.809	-0.032	0.000
C4	-0.288	-0.231	2.473
C5	-0.288	-0.231	-2.473
C6	-0.288	0.629	1.218
C7	-0.288	0.629	-1.218
H8	0.648	-0.776	2.574
H9	0.648	-0.776	-2.574
H10	0.503	1.399	-1.281
H11	0.503	1.399	1.281
H12	-1.238	1.159	-1.128
H13	-1.238	1.159	1.128
H14	-1.101	-0.957	2.437
H15	-1.101	-0.957	-2.437
H16	-0.420	0.393	3.358
H17	-0.420	0.393	-3.358

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4264	1.9483	2.4787	2.4787	1.4591	1.4591	2.7603	2.7603	2.1158	2.1158	2.0562	2.0562	2.7401	2.7401	3.4146	3.4146
O2	1.4264		0.9747	2.9134	2.9134	2.3462	2.3462	2.6240	2.6240	2.5931	2.5931	3.2708	3.2708	3.3295	3.3295	3.8849	3.8849
H3	1.9483	0.9747		3.2484	3.2484	2.5136	2.5136	2.9196	2.9196	2.3219	2.3219	3.4608	3.4608	3.9064	3.9064	4.0522	4.0522
C4	2.4787	2.9134	3.2484		4.9458	1.5215	3.7900	1.0883	5.1617	4.1683	2.1690	3.9754	2.1551	1.0898	5.0296	1.0908	5.8653
C5	2.4787	2.9134	3.2484	4.9458		3.7900	1.5215	5.1617	1.0883	2.1690	4.1683	2.1551	3.9754	5.0296	1.0898	5.8653	1.0908
C6	1.4591	2.3462	2.5136	1.5215	3.7900		2.4363	2.1656	4.1510	2.7320	1.1058	2.5863	1.0917	2.1592	4.0668	2.1564	4.5836
C7	1.4591	2.3462	2.5136	3.7900	1.5215	2.4363		4.1510	2.1656	1.1058	2.7320	1.0917	2.5863	4.0668	2.1592	4.5836	2.1564
H8	2.7603	2.6240	2.9196	1.0883	5.1617	2.1656	4.1510		5.1476	4.4281	2.5341	4.5836	3.0651	1.7636	5.3107	1.7671	6.1391
H9	2.7603	2.6240	2.9196	5.1617	1.0883	4.1510	2.1656	5.1476		2.5341	4.4281	3.0651	4.5836	5.3107	1.7636	6.1391	1.7671
H10	2.1158	2.5931	2.3219	4.1683	2.1690	2.7320	1.1058	4.4281	2.5341		2.5617	1.7650	2.9825	4.6848	3.0756	4.8351	2.4852
H11	2.1158	2.5931	2.3219	2.1690	4.1683	1.1058	2.7320	2.5341	4.4281	2.5617		2.9825	1.7650	3.0756	4.6848	2.4852	4.8351
H12	2.0562	3.2708	3.4608	3.9754	2.1551	2.5863	1.0917	4.5836	3.0651	1.7650	2.9825		2.2564	4.1485	2.4921	4.6237	2.4953
H13	2.0562	3.2708	3.4608	2.1551	3.9754	1.0917	2.5863	3.0651	4.5836	2.9825	1.7650	2.2564		2.4921	4.1485	2.4953	4.6237
H14	2.7401	3.3295	3.9064	1.0898	5.0296	2.1592	4.0668	1.7636	5.3107	4.6848	3.0756	4.1485	2.4921		4.8747	1.7701	5.9889
H15	2.7401	3.3295	3.9064	5.0296	1.0898	4.0668	2.1592	5.3107	1.7636	3.0756	4.6848	2.4921	4.1485	4.8747		5.9889	1.7701
H16	3.4146	3.8849	4.0522	1.0908	5.8653	2.1564	4.5836	1.7671	6.1391	4.8351	2.4852	4.6237	2.4953	1.7701	5.9889		6.7151
H17	3.4146	3.8849	4.0522	5.8653	1.0908	4.5836	2.1564	6.1391	1.7671	2.4852	4.8351	2.4953	4.6237	5.9889	1.7701	6.7151

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.962	N1	C6	C4	112.509
N1	C6	H11	110.391	N1	C6	H13	106.542
N1	C7	C5	112.509	N1	C7	H10	110.391
N1	C7	H12	106.542	O2	N1	C6	108.789
O2	N1	C7	108.789	C4	C6	H11	110.288
C4	C6	H13	110.026	C5	C7	H10	110.288
C5	C7	H12	110.026	C6	N1	C7	113.196
C6	C4	H8	111.071	C6	C4	H14	110.469
C6	C4	H16	110.181	C7	C5	H9	111.071
C7	C5	H15	110.469	C7	C5	H17	110.181
H8	C4	H14	108.137	H8	C4	H16	108.377
H9	C5	H15	108.137	H9	C5	H17	108.377
H10	C7	H12	106.866	H11	C6	H13	106.866
H14	C4	H16	108.526	H15	C5	H17	108.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.408
2	O	-0.488
3	H	0.221
4	C	-0.403
5	C	-0.403
6	C	0.034
7	C	0.034
8	H	0.143
9	H	0.143
10	H	0.138
11	H	0.138
12	H	0.143
13	H	0.143
14	H	0.143
15	H	0.143
16	H	0.139
17	H	0.139

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

	x	y	z	Total
	-0.016	2.266	0.000	2.266
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	9.529	-0.027	0.000
y	-0.027	9.384	0.000
z	0.000	0.000	11.729

<r²> (average value of r²) Å²

<r²>	212.743
(<r²>)^1/2	14.586

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/6-311+G(3df,2p)

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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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)