CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-288.613979
Energy at 298.15K	-288.627211
Nuclear repulsion energy	262.922610

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3378	12.77
2	A	3085	3053	27.60
3	A	3072	3041	29.21
4	A	3001	2970	35.91
5	A	2992	2961	4.79
6	A	2818	2789	141.72
7	A	1464	1449	7.89
8	A	1436	1422	0.78
9	A	1432	1417	25.73
10	A	1395	1380	39.92
11	A	1369	1355	5.18
12	A	1339	1325	0.59
13	A	1259	1246	2.35
14	A	1137	1125	0.07
15	A	1127	1115	12.87
16	A	1055	1044	3.37
17	A	914	905	14.07
18	A	800	792	2.27
19	A	751	743	15.96
20	A	443	439	3.77
21	A	415	411	0.19
22	A	206	204	1.39
23	A	201	199	0.64
24	A	113	112	0.27
25	A	3084	3052	0.66
26	A	3072	3040	10.34
27	A	2992	2962	21.79
28	A	2990	2959	16.43
29	A	2805	2776	6.96
30	A	1461	1446	0.65
31	A	1433	1419	1.01
32	A	1419	1404	1.64
33	A	1348	1334	20.30
34	A	1321	1308	32.03
35	A	1254	1242	1.55
36	A	1165	1153	0.88
37	A	1061	1050	1.15
38	A	1036	1025	22.58
39	A	934	925	0.28
40	A	779	771	0.06
41	A	538	533	29.27
42	A	416	412	69.41
43	A	337	333	3.68
44	A	235	233	0.03
45	A	141	140	0.04

Unscaled Zero Point Vibrational Energy (zpe) 32529.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 32194.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.25666	0.06703	0.05867

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.186	-0.161	0.000
O2	1.064	-0.857	0.000
H3	1.758	-0.153	0.000
C4	-0.259	-0.204	2.477
C5	-0.259	-0.204	-2.477
C6	-0.259	0.654	1.215
C7	-0.259	0.654	-1.215
H8	0.655	-0.814	2.522
H9	0.655	-0.814	-2.522
H10	0.585	1.389	-1.244
H11	0.585	1.389	1.244
H12	-1.190	1.244	-1.147
H13	-1.190	1.244	1.147
H14	-1.124	-0.884	2.479
H15	-1.124	-0.884	-2.479
H16	-0.305	0.431	3.375
H17	-0.305	0.431	-3.375

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4316	1.9446	2.4781	2.4781	1.4641	1.4641	2.7375	2.7375	2.1318	2.1318	2.0722	2.0722	2.7478	2.7478	3.4289	3.4289
O2	1.4316		0.9884	2.8830	2.8830	2.3470	2.3470	2.5550	2.5550	2.6118	2.6118	3.2879	3.2879	3.3073	3.3073	3.8636	3.8636
H3	1.9446	0.9884		3.1945	3.1945	2.4888	2.4888	2.8308	2.8308	2.3023	2.3023	3.4580	3.4580	3.8717	3.8717	3.9989	3.9989
C4	2.4781	2.8830	3.1945		4.9534	1.5259	3.7896	1.0997	5.1177	4.1343	2.1842	4.0114	2.1752	1.1010	5.0768	1.1012	5.8866
C5	2.4781	2.8830	3.1945	4.9534		3.7896	1.5259	5.1177	1.0997	2.1842	4.1343	2.1752	4.0114	5.0768	1.1010	5.8866	1.1012
C6	1.4641	2.3470	2.4888	1.5259	3.7896		2.4292	2.1676	4.1170	2.7013	1.1199	2.6059	1.1045	2.1713	4.0939	2.1728	4.5956
C7	1.4641	2.3470	2.4888	3.7896	1.5259	2.4292		4.1170	2.1676	1.1199	2.7013	1.1045	2.6059	4.0939	2.1713	4.5956	2.1728
H8	2.7375	2.5550	2.8308	1.0997	5.1177	2.1676	4.1170		5.0433	4.3633	2.5482	4.5930	3.0870	1.7810	5.3084	1.7891	6.1030
H9	2.7375	2.5550	2.8308	5.1177	1.0997	4.1170	2.1676	5.0433		2.5482	4.3633	3.0870	4.5930	5.3084	1.7810	6.1030	1.7891
H10	2.1318	2.6118	2.3023	4.1343	2.1842	2.7013	1.1199	4.3633	2.5482		2.4875	1.7841	2.9812	4.6854	3.1014	4.8008	2.5010
H11	2.1318	2.6118	2.3023	2.1842	4.1343	1.1199	2.7013	2.5482	4.3633	2.4875		2.9812	1.7841	3.1014	4.6854	2.5010	4.8008
H12	2.0722	3.2879	3.4580	4.0114	2.1752	2.6059	1.1045	4.5930	3.0870	1.7841	2.9812		2.2933	4.2048	2.5117	4.6790	2.5320
H13	2.0722	3.2879	3.4580	2.1752	4.0114	1.1045	2.6059	3.0870	4.5930	2.9812	1.7841	2.2933		2.5117	4.2048	2.5320	4.6790
H14	2.7478	3.3073	3.8717	1.1010	5.0768	2.1713	4.0939	1.7810	5.3084	4.6854	3.1014	4.2048	2.5117		4.9586	1.7900	6.0563
H15	2.7478	3.3073	3.8717	5.0768	1.1010	4.0939	2.1713	5.3084	1.7810	3.1014	4.6854	2.5117	4.2048	4.9586		6.0563	1.7900
H16	3.4289	3.8636	3.9989	1.1012	5.8866	2.1728	4.5956	1.7891	6.1030	4.8008	2.5010	4.6790	2.5320	1.7900	6.0563		6.7508
H17	3.4289	3.8636	3.9989	5.8866	1.1012	4.5956	2.1728	6.1030	1.7891	2.5010	4.8008	2.5320	4.6790	6.0563	1.7900	6.7508

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.472	N1	C6	C4	111.932
N1	C6	H11	110.464	N1	C6	H13	106.716
N1	C7	C5	111.932	N1	C7	H10	110.464
N1	C7	H12	106.716	O2	N1	C6	108.284
O2	N1	C7	108.284	C4	C6	H11	110.338
C4	C6	H13	110.546	C5	C7	H10	110.338
C5	C7	H12	110.546	C6	N1	C7	112.108
C6	C4	H8	110.229	C6	C4	H14	110.449
C6	C4	H16	110.549	C7	C5	H9	110.229
C7	C5	H15	110.449	C7	C5	H17	110.549
H8	C4	H14	108.051	H8	C4	H16	108.752
H9	C5	H15	108.051	H9	C5	H17	108.752
H10	C7	H12	106.653	H11	C6	H13	106.653
H14	C4	H16	108.747	H15	C5	H17	108.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	0.020
2	O	-0.391
3	H	0.259
4	C	-0.411
5	C	-0.411
6	C	-0.122
7	C	-0.122
8	H	0.141
9	H	0.141
10	H	0.074
11	H	0.074
12	H	0.116
13	H	0.116
14	H	0.137
15	H	0.137
16	H	0.121
17	H	0.121

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

	x	y	z	Total
	0.267	1.950	0.000	1.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.596	0.481	0.000
y	0.481	-40.682	0.000
z	0.000	0.000	-37.635

Traceless
	x	y	z
x	2.562	0.481	0.000
y	0.481	-3.567	0.000
z	0.000	0.000	1.005

Polar
3z²-r²	2.009
x²-y²	4.086
xy	0.481
xz	0.000
yz	0.000

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

	x	y	z
x	8.371	-0.219	0.000
y	-0.219	8.087	0.000
z	0.000	0.000	10.599

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)