CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-288.934939
Energy at 298.15K	-288.948327
Nuclear repulsion energy	264.251157

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3479	3.47
2	A	3167	3035	38.31
3	A	3152	3020	33.99
4	A	3107	2978	31.20
5	A	3070	2942	3.97
6	A	2930	2808	157.32
7	A	1492	1430	12.32
8	A	1470	1409	1.07
9	A	1464	1403	21.54
10	A	1428	1369	35.64
11	A	1411	1353	19.01
12	A	1377	1319	0.96
13	A	1301	1247	4.23
14	A	1194	1144	3.86
15	A	1163	1114	12.52
16	A	1107	1061	2.47
17	A	972	932	19.05
18	A	823	789	2.99
19	A	795	762	15.85
20	A	456	437	4.03
21	A	427	409	0.25
22	A	210	201	2.04
23	A	207	199	0.62
24	A	110	106	0.40
25	A	3167	3034	0.00
26	A	3152	3020	12.63
27	A	3095	2966	0.39
28	A	3069	2941	48.18
29	A	2918	2796	5.90
30	A	1488	1426	0.35
31	A	1464	1403	0.83
32	A	1457	1396	1.08
33	A	1397	1339	33.73
34	A	1370	1313	11.19
35	A	1294	1240	1.65
36	A	1211	1160	4.08
37	A	1101	1055	5.28
38	A	1078	1033	15.44
39	A	968	928	0.28
40	A	799	765	0.10
41	A	550	527	20.61
42	A	391	375	99.44
43	A	342	328	1.26
44	A	240	230	0.00
45	A	133	127	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33572.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 32172.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.25708	0.06744	0.05921

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.146	-0.163	0.000
O2	1.122	-0.785	0.000
H3	1.785	-0.071	0.000
C4	-0.278	-0.220	2.465
C5	-0.278	-0.220	-2.465
C6	-0.278	0.633	1.210
C7	-0.278	0.633	-1.210
H8	0.660	-0.778	2.560
H9	0.660	-0.778	-2.560
H10	0.529	1.396	-1.262
H11	0.529	1.396	1.262
H12	-1.227	1.177	-1.124
H13	-1.227	1.177	1.124
H14	-1.104	-0.940	2.437
H15	-1.104	-0.940	-2.437
H16	-0.395	0.414	3.352
H17	-0.395	0.414	-3.352

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4123	1.9341	2.4692	2.4692	1.4543	1.4543	2.7532	2.7532	2.1169	2.1169	2.0564	2.0564	2.7312	2.7312	3.4108	3.4108
O2	1.4123		0.9744	2.8903	2.8903	2.3306	2.3306	2.6012	2.6012	2.5883	2.5883	3.2605	3.2605	3.3043	3.3043	3.8701	3.8701
H3	1.9341	0.9744		3.2179	3.2179	2.4931	2.4931	2.8844	2.8844	2.3071	2.3071	3.4492	3.4492	3.8786	3.8786	4.0285	4.0285
C4	2.4692	2.8903	3.2179		4.9301	1.5173	3.7727	1.0950	5.1418	4.1415	2.1707	3.9668	2.1569	1.0962	5.0232	1.0970	5.8530
C5	2.4692	2.8903	3.2179	4.9301		3.7727	1.5173	5.1418	1.0950	2.1707	4.1415	2.1569	3.9668	5.0232	1.0962	5.8530	1.0970
C6	1.4543	2.3306	2.4931	1.5173	3.7727		2.4201	2.1657	4.1328	2.7100	1.1123	2.5780	1.0980	2.1591	4.0568	2.1566	4.5691
C7	1.4543	2.3306	2.4931	3.7727	1.5173	2.4201		4.1328	2.1657	1.1123	2.7100	1.0980	2.5780	4.0568	2.1591	4.5691	2.1566
H8	2.7532	2.6012	2.8844	1.0950	5.1418	2.1657	4.1328		5.1195	4.3987	2.5358	4.5776	3.0732	1.7752	5.3015	1.7784	6.1227
H9	2.7532	2.6012	2.8844	5.1418	1.0950	4.1328	2.1657	5.1195		2.5358	4.3987	3.0732	4.5776	5.3015	1.7752	6.1227	1.7784
H10	2.1169	2.5883	2.3071	4.1415	2.1707	2.7100	1.1123	4.3987	2.5358		2.5234	1.7753	2.9706	4.6698	3.0834	4.8071	2.4880
H11	2.1169	2.5883	2.3071	2.1707	4.1415	1.1123	2.7100	2.5358	4.3987	2.5234		2.9706	1.7753	3.0834	4.6698	2.4880	4.8071
H12	2.0564	3.2605	3.4492	3.9668	2.1569	2.5780	1.0980	4.5776	3.0732	1.7753	2.9706		2.2481	4.1450	2.4945	4.6165	2.4978
H13	2.0564	3.2605	3.4492	2.1569	3.9668	1.0980	2.5780	3.0732	4.5776	2.9706	1.7753	2.2481		2.4945	4.1450	2.4978	4.6165
H14	2.7312	3.3043	3.8786	1.0962	5.0232	2.1591	4.0568	1.7752	5.3015	4.6698	3.0834	4.1450	2.4945		4.8743	1.7814	5.9878
H15	2.7312	3.3043	3.8786	5.0232	1.0962	4.0568	2.1591	5.3015	1.7752	3.0834	4.6698	2.4945	4.1450	4.8743		5.9878	1.7814
H16	3.4108	3.8701	4.0285	1.0970	5.8530	2.1566	4.5691	1.7784	6.1227	4.8071	2.4880	4.6165	2.4978	1.7814	5.9878		6.7046
H17	3.4108	3.8701	4.0285	5.8530	1.0970	4.5691	2.1566	6.1227	1.7784	2.4880	4.8071	2.4978	4.6165	5.9878	1.7814	6.7046

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.821	N1	C6	C4	112.373
N1	C6	H11	110.425	N1	C6	H13	106.526
N1	C7	C5	112.373	N1	C7	H10	110.425
N1	C7	H12	106.526	O2	N1	C6	108.771
O2	N1	C7	108.771	C4	C6	H11	110.331
C4	C6	H13	110.096	C5	C7	H10	110.331
C5	C7	H12	110.096	C6	N1	C7	112.617
C6	C4	H8	110.977	C6	C4	H14	110.368
C6	C4	H16	110.125	C7	C5	H9	110.977
C7	C5	H15	110.368	C7	C5	H17	110.125
H8	C4	H14	108.220	H8	C4	H16	108.454
H9	C5	H15	108.220	H9	C5	H17	108.454
H10	C7	H12	106.879	H11	C6	H13	106.879
H14	C4	H16	108.628	H15	C5	H17	108.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.153
2	O	-0.532
3	H	0.139
4	C	0.497
5	C	0.497
6	C	0.771
7	C	0.771
8	H	-0.107
9	H	-0.107
10	H	-0.294
11	H	-0.294
12	H	-0.400
13	H	-0.400
14	H	-0.106
15	H	-0.106
16	H	-0.087
17	H	-0.087

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

	x	y	z	Total
	0.073	2.221	0.000	2.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.331	0.745	0.000
y	0.745	-41.541	0.000
z	0.000	0.000	-38.081

Traceless
	x	y	z
x	2.480	0.745	0.000
y	0.745	-3.835	0.000
z	0.000	0.000	1.355

Polar
3z²-r²	2.709
x²-y²	4.210
xy	0.745
xz	0.000
yz	0.000

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

	x	y	z
x	9.555	-0.016	0.000
y	-0.016	9.416	0.000
z	0.000	0.000	11.680

<r²> (average value of r²) Å²

<r²>	210.950
(<r²>)^1/2	14.524

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)