CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-287.242503
Energy at 298.15K	-287.255772
Nuclear repulsion energy	258.571759

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3063	27.31
2	A	3057	3040	40.04
3	A	3007	2991	39.67
4	A	2993	2977	2.63
5	A	2987	2971	33.12
6	A	2846	2830	127.34
7	A	1548	1540	8.03
8	A	1516	1508	5.54
9	A	1509	1501	14.07
10	A	1410	1402	7.79
11	A	1389	1381	23.15
12	A	1354	1347	10.20
13	A	1277	1270	7.89
14	A	1152	1145	2.00
15	A	1129	1123	4.97
16	A	987	982	1.60
17	A	877	873	5.39
18	A	839	834	2.94
19	A	675	671	13.78
20	A	433	431	2.38
21	A	403	401	0.22
22	A	217	216	0.01
23	A	210	208	2.10
24	A	116	115	0.35
25	A	3079	3062	0.60
26	A	3057	3040	11.16
27	A	2996	2980	7.77
28	A	2992	2976	37.79
29	A	2832	2816	4.15
30	A	1548	1539	2.74
31	A	1513	1504	3.01
32	A	1501	1493	2.27
33	A	1406	1399	23.65
34	A	1336	1328	40.48
35	A	1290	1283	0.00
36	A	1153	1146	1.67
37	A	1073	1067	7.15
38	A	1004	998	25.70
39	A	909	904	0.03
40	A	818	813	0.39
41	A	503	501	32.00
42	A	440	437	80.06
43	A	343	341	8.81
44	A	236	235	0.00
45	A	159	158	0.03

Unscaled Zero Point Vibrational Energy (zpe) 32598.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 32418.7 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 BLYP/3-21G

A	B	C
0.24537	0.06585	0.05735

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.309	0.000
O2	-1.296	-0.498	0.000
H3	-0.975	-1.479	0.000
C4	-0.087	0.305	2.491
C5	-0.087	0.305	-2.491
C6	0.739	-0.102	1.251
C7	0.739	-0.102	-1.251
H8	-1.088	-0.137	2.392
H9	-1.088	-0.137	-2.392
H10	0.933	-1.201	-1.252
H11	0.933	-1.201	1.252
H12	1.711	0.419	-1.228
H13	1.711	0.419	1.228
H14	-0.190	1.401	2.526
H15	-0.190	1.401	-2.526
H16	0.395	-0.048	3.417
H17	0.395	-0.048	-3.417

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.5264	2.0362	2.4927	2.4927	1.5097	1.5097	2.6653	2.6653	2.1718	2.1718	2.1085	2.1085	2.7584	2.7584	3.4582	3.4582
O2	1.5264		1.0329	2.8834	2.8834	2.4210	2.4210	2.4280	2.4280	2.6516	2.6516	3.3745	3.3745	3.3476	3.3476	3.8389	3.8389
H3	2.0362	1.0329		3.1906	3.1906	2.5290	2.5290	2.7451	2.7451	2.2987	2.2987	3.5100	3.5100	3.9102	3.9102	3.9496	3.9496
C4	2.4927	2.8834	3.1906		4.9824	1.5447	3.8537	1.0990	5.0044	4.1617	2.2012	4.1321	2.1998	1.1007	5.1362	1.1017	5.9384
C5	2.4927	2.8834	3.1906	4.9824		3.8537	1.5447	5.0044	1.0990	2.2012	4.1617	2.1998	4.1321	5.1362	1.1007	5.9384	1.1017
C6	1.5097	2.4210	2.5290	1.5447	3.8537		2.5017	2.1539	4.0752	2.7401	1.1156	2.7129	1.1030	2.1790	4.1696	2.1940	4.6809
C7	1.5097	2.4210	2.5290	3.8537	1.5447	2.5017		4.0752	2.1539	1.1156	2.7401	1.1030	2.7129	4.1696	2.1790	4.6809	2.1940
H8	2.6653	2.4280	2.7451	1.0990	5.0044	2.1539	4.0752		4.7841	4.3004	2.5525	4.6090	3.0814	1.7857	5.2303	1.8044	5.9959
H9	2.6653	2.4280	2.7451	5.0044	1.0990	4.0752	2.1539	4.7841		2.5525	4.3004	3.0814	4.6090	5.2303	1.7857	5.9959	1.8044
H10	2.1718	2.6516	2.2987	4.1617	2.2012	2.7401	1.1156	4.3004	2.5525		2.5038	1.7967	3.0621	4.7225	3.1071	4.8393	2.5114
H11	2.1718	2.6516	2.2987	2.2012	4.1617	1.1156	2.7401	2.5525	4.3004	2.5038		3.0621	1.7967	3.1071	4.7225	2.5114	4.8393
H12	2.1085	3.3745	3.5100	4.1321	2.1998	2.7129	1.1030	4.6090	3.0814	1.7967	3.0621		2.4556	4.3206	2.5025	4.8502	2.5966
H13	2.1085	3.3745	3.5100	2.1998	4.1321	1.1030	2.7129	3.0814	4.6090	3.0621	1.7967	2.4556		2.5025	4.3206	2.5966	4.8502
H14	2.7584	3.3476	3.9102	1.1007	5.1362	2.1790	4.1696	1.7857	5.2303	4.7225	3.1071	4.3206	2.5025		5.0516	1.7987	6.1448
H15	2.7584	3.3476	3.9102	5.1362	1.1007	4.1696	2.1790	5.2303	1.7857	3.1071	4.7225	2.5025	4.3206	5.0516		6.1448	1.7987
H16	3.4582	3.8389	3.9496	1.1017	5.9384	2.1940	4.6809	1.8044	5.9959	4.8393	2.5114	4.8502	2.5966	1.7987	6.1448		6.8341
H17	3.4582	3.8389	3.9496	5.9384	1.1017	4.6809	2.1940	5.9959	1.8044	2.5114	4.8393	2.5966	4.8502	6.1448	1.7987	6.8341

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	103.750	N1	C6	C4	109.388
N1	C6	H11	110.738	N1	C6	H13	106.570
N1	C7	C5	109.388	N1	C7	H10	110.738
N1	C7	H12	106.570	O2	N1	C6	105.763
O2	N1	C7	105.763	C4	C6	H11	110.636
C4	C6	H13	111.274	C5	C7	H10	110.636
C5	C7	H12	111.274	C6	N1	C7	111.900
C6	C4	H8	107.931	C6	C4	H14	109.772
C6	C4	H16	110.893	C7	C5	H9	107.931
C7	C5	H15	109.772	C7	C5	H17	110.893
H8	C4	H14	108.539	H8	C4	H16	110.149
H9	C5	H15	108.539	H9	C5	H17	110.149
H10	C7	H12	108.159	H11	C6	H13	108.159
H14	C4	H16	109.510	H15	C5	H17	109.510

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.216
2	O	-0.378
3	H	0.295
4	C	-0.517
5	C	-0.517
6	C	-0.219
7	C	-0.219
8	H	0.197
9	H	0.197
10	H	0.143
11	H	0.143
12	H	0.189
13	H	0.189
14	H	0.191
15	H	0.191
16	H	0.166
17	H	0.166

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

	x	y	z	Total
	1.903	-1.574	0.000	2.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.603	1.486	0.000
y	1.486	-37.516	0.000
z	0.000	0.000	-37.638

Traceless
	x	y	z
x	-3.026	1.486	0.000
y	1.486	1.604	0.000
z	0.000	0.000	1.421

Polar
3z²-r²	2.843
x²-y²	-3.087
xy	1.486
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	215.708
(<r²>)^1/2	14.687

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: BLYP/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
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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)