CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-287.511201
Energy at 298.15K	-287.524651
Nuclear repulsion energy	267.002169

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 LSDA/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	3240	31.85
2	A	3077	3027	17.13
3	A	3067	3017	23.69
4	A	3003	2954	26.52
5	A	2986	2938	4.58
6	A	2785	2739	165.99
7	A	1463	1439	26.10
8	A	1431	1407	12.63
9	A	1424	1401	66.91
10	A	1402	1380	33.54
11	A	1380	1357	6.59
12	A	1335	1313	4.21
13	A	1267	1247	4.52
14	A	1165	1146	5.32
15	A	1138	1119	17.57
16	A	1102	1084	2.27
17	A	950	934	23.91
18	A	805	792	2.77
19	A	793	780	20.72
20	A	468	461	5.95
21	A	434	427	0.20
22	A	214	210	1.11
23	A	206	202	1.07
24	A	124	122	0.31
25	A	3076	3026	2.38
26	A	3067	3017	7.20
27	A	2994	2945	0.33
28	A	2986	2937	31.71
29	A	2768	2723	7.34
30	A	1459	1435	1.53
31	A	1424	1401	1.06
32	A	1411	1388	2.23
33	A	1355	1333	65.54
34	A	1337	1315	0.00
35	A	1269	1248	0.47
36	A	1185	1165	4.10
37	A	1083	1065	0.63
38	A	1063	1045	24.47
39	A	959	944	2.00
40	A	786	773	0.59
41	A	580	570	51.40
42	A	436	429	83.71
43	A	349	344	3.20
44	A	248	244	0.13
45	A	152	150	0.07

Unscaled Zero Point Vibrational Energy (zpe) 32647.5 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 32115.3 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 LSDA/6-311G*

A	B	C
0.26696	0.06947	0.06083

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.200	-0.146	0.000
O2	0.998	-0.871	0.000
H3	1.732	-0.197	0.000
C4	-0.243	-0.197	2.432
C5	-0.243	-0.197	-2.432
C6	-0.243	0.652	1.194
C7	-0.243	0.652	-1.194
H8	0.647	-0.843	2.446
H9	0.647	-0.843	-2.446
H10	0.631	1.358	-1.203
H11	0.631	1.358	1.203
H12	-1.151	1.277	-1.140
H13	-1.151	1.277	1.140
H14	-1.129	-0.850	2.448
H15	-1.129	-0.850	-2.448
H16	-0.244	0.421	3.342
H17	-0.244	0.421	-3.342

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3999	1.9321	2.4325	2.4325	1.4373	1.4373	2.6804	2.6804	2.0978	2.0978	2.0573	2.0573	2.7110	2.7110	3.3897	3.3897
O2	1.3999		0.9959	2.8118	2.8118	2.2992	2.2992	2.4710	2.4710	2.5594	2.5594	3.2459	3.2459	3.2429	3.2429	3.7920	3.7920
H3	1.9321	0.9959		3.1324	3.1324	2.4592	2.4592	2.7524	2.7524	2.2534	2.2534	3.4333	3.4333	3.8212	3.8212	3.9311	3.9311
C4	2.4325	2.8118	3.1324		4.8633	1.5008	3.7242	1.0995	4.9998	4.0488	2.1668	3.9697	2.1606	1.1007	5.0017	1.1004	5.8062
C5	2.4325	2.8118	3.1324	4.8633		3.7242	1.5008	4.9998	1.0995	2.1668	4.0488	2.1606	3.9697	5.0017	1.1007	5.8062	1.1004
C6	1.4373	2.2992	2.4592	1.5008	3.7242		2.3888	2.1433	4.0347	2.6474	1.1238	2.5820	1.1042	2.1474	4.0379	2.1595	4.5418
C7	1.4373	2.2992	2.4592	3.7242	1.5008	2.3888		4.0347	2.1433	1.1238	2.6474	1.1042	2.5820	4.0379	2.1474	4.5418	2.1595
H8	2.6804	2.4710	2.7524	1.0995	4.9998	2.1433	4.0347		4.8916	4.2613	2.5283	4.5377	3.0717	1.7762	5.2057	1.7877	5.9905
H9	2.6804	2.4710	2.7524	4.9998	1.0995	4.0347	2.1433	4.8916		2.5283	4.2613	3.0717	4.5377	5.2057	1.7762	5.9905	1.7877
H10	2.0978	2.5594	2.2534	4.0488	2.1668	2.6474	1.1238	4.2613	2.5283		2.4054	1.7857	2.9452	4.6151	3.0862	4.7217	2.4938
H11	2.0978	2.5594	2.2534	2.1668	4.0488	1.1238	2.6474	2.5283	4.2613	2.4054		2.9452	1.7857	3.0862	4.6151	2.4938	4.7217
H12	2.0573	3.2459	3.4333	3.9697	2.1606	2.5820	1.1042	4.5377	3.0717	1.7857	2.9452		2.2804	4.1709	2.4968	4.6521	2.5302
H13	2.0573	3.2459	3.4333	2.1606	3.9697	1.1042	2.5820	3.0717	4.5377	2.9452	1.7857	2.2804		2.4968	4.1709	2.5302	4.6521
H14	2.7110	3.2429	3.8212	1.1007	5.0017	2.1474	4.0379	1.7762	5.2057	4.6151	3.0862	4.1709	2.4968		4.8951	1.7883	5.9927
H15	2.7110	3.2429	3.8212	5.0017	1.1007	4.0379	2.1474	5.2057	1.7762	3.0862	4.6151	2.4968	4.1709	4.8951		5.9927	1.7883
H16	3.3897	3.7920	3.9311	1.1004	5.8062	2.1595	4.5418	1.7877	5.9905	4.7217	2.4938	4.6521	2.5302	1.7883	5.9927		6.6831
H17	3.3897	3.7920	3.9311	5.8062	1.1004	4.5418	2.1595	5.9905	1.7877	2.4938	4.7217	2.5302	4.6521	5.9927	1.7883	6.6831

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.271	N1	C6	C4	111.755
N1	C6	H11	109.376	N1	C6	H13	107.365
N1	C7	C5	111.755	N1	C7	H10	109.376
N1	C7	H12	107.365	O2	N1	C6	108.256
O2	N1	C7	108.256	C4	C6	H11	110.465
C4	C6	H13	111.160	C5	C7	H10	110.465
C5	C7	H12	111.160	C6	N1	C7	112.404
C6	C4	H8	110.066	C6	C4	H14	110.327
C6	C4	H16	111.308	C7	C5	H9	110.066
C7	C5	H15	110.327	C7	C5	H17	111.308
H8	C4	H14	107.664	H8	C4	H16	108.701
H9	C5	H15	107.664	H9	C5	H17	108.701
H10	C7	H12	106.534	H11	C6	H13	106.534
H14	C4	H16	108.681	H15	C5	H17	108.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.078
2	O	-0.438
3	H	0.357
4	C	-0.692
5	C	-0.692
6	C	-0.400
7	C	-0.400
8	H	0.255
9	H	0.255
10	H	0.185
11	H	0.185
12	H	0.245
13	H	0.245
14	H	0.250
15	H	0.250
16	H	0.238
17	H	0.238

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

	x	y	z	Total
	0.301	2.139	0.000	2.160
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.528	0.151	0.000
y	0.151	-42.375	0.000
z	0.000	0.000	-38.537

Traceless
	x	y	z
x	2.927	0.151	0.000
y	0.151	-4.342	0.000
z	0.000	0.000	1.415

Polar
3z²-r²	2.830
x²-y²	4.846
xy	0.151
xz	0.000
yz	0.000

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

	x	y	z
x	8.898	0.002	0.000
y	0.002	8.651	0.000
z	0.000	0.000	10.808

<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: LSDA/6-311G*

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: LSDA/6-311G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)