CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-287.348869
Energy at 298.15K	-287.362242
Nuclear repulsion energy	264.265010

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3051	57.66
2	A	3109	3046	8.77
3	A	3104	3041	18.03
4	A	3024	2963	22.78
5	A	3006	2945	3.01
6	A	2795	2738	158.70
7	A	1495	1464	20.90
8	A	1466	1437	4.23
9	A	1457	1428	36.71
10	A	1402	1373	13.57
11	A	1384	1356	27.29
12	A	1361	1334	25.15
13	A	1270	1244	3.95
14	A	1168	1144	0.32
15	A	1155	1131	16.12
16	A	1111	1088	10.38
17	A	915	896	10.16
18	A	828	811	6.30
19	A	744	729	22.76
20	A	443	434	3.55
21	A	426	417	4.04
22	A	212	207	2.54
23	A	205	200	0.50
24	A	120	117	0.42
25	A	3108	3045	2.19
26	A	3104	3041	7.58
27	A	3016	2955	1.09
28	A	3006	2945	30.76
29	A	2779	2722	8.84
30	A	1493	1463	3.91
31	A	1459	1429	2.32
32	A	1451	1422	3.06
33	A	1388	1360	48.50
34	A	1352	1324	23.01
35	A	1279	1253	0.45
36	A	1202	1178	2.34
37	A	1108	1086	0.85
38	A	1083	1061	30.62
39	A	980	960	1.54
40	A	812	795	0.92
41	A	560	549	36.41
42	A	416	408	106.38
43	A	345	338	2.01
44	A	238	233	0.22
45	A	155	152	0.07

Unscaled Zero Point Vibrational Energy (zpe) 32821.6 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 32155.4 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/6-31G

A	B	C
0.25848	0.06851	0.05973

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.215	-0.126	0.000
O2	1.005	-0.903	0.000
H3	1.772	-0.237	0.000
C4	-0.243	-0.202	2.445
C5	-0.243	-0.202	-2.445
C6	-0.243	0.668	1.215
C7	-0.243	0.668	-1.215
H8	0.631	-0.874	2.418
H9	0.631	-0.874	-2.418
H10	0.637	1.371	-1.228
H11	0.637	1.371	1.228
H12	-1.151	1.298	-1.167
H13	-1.151	1.298	1.167
H14	-1.149	-0.831	2.469
H15	-1.149	-0.831	-2.469
H16	-0.204	0.406	3.364
H17	-0.204	0.406	-3.364

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4466	1.9909	2.4462	2.4462	1.4516	1.4516	2.6684	2.6684	2.1160	2.1160	2.0652	2.0652	2.7316	2.7316	3.4057	3.4057
O2	1.4466		1.0160	2.8330	2.8330	2.3454	2.3454	2.4465	2.4465	2.6106	2.6106	3.2946	3.2946	3.2766	3.2766	3.8065	3.8065
H3	1.9909	1.0160		3.1687	3.1687	2.5215	2.5215	2.7484	2.7484	2.3205	2.3205	3.5024	3.5024	3.8702	3.8702	3.9542	3.9542
C4	2.4462	2.8330	3.1687		4.8897	1.5066	3.7618	1.1025	4.9858	4.0918	2.1750	4.0148	2.1702	1.1026	5.0355	1.1026	5.8407
C5	2.4462	2.8330	3.1687	4.8897		3.7618	1.5066	4.9858	1.1025	2.1750	4.0918	2.1702	4.0148	5.0355	1.1026	5.8407	1.1026
C6	1.4516	2.3454	2.5215	1.5066	3.7618		2.4299	2.1418	4.0418	2.6906	1.1269	2.6256	1.1065	2.1536	4.0786	2.1653	4.5866
C7	1.4516	2.3454	2.5215	3.7618	1.5066	2.4299		4.0418	2.1418	1.1269	2.6906	1.1065	2.6256	4.0786	2.1536	4.5866	2.1653
H8	2.6684	2.4465	2.7484	1.1025	4.9858	2.1418	4.0418		4.8352	4.2818	2.5407	4.5541	3.0755	1.7806	5.2002	1.7971	5.9800
H9	2.6684	2.4465	2.7484	4.9858	1.1025	4.0418	2.1418	4.8352		2.5407	4.2818	3.0755	4.5541	5.2002	1.7806	5.9800	1.7971
H10	2.1160	2.6106	2.3205	4.0918	2.1750	2.6906	1.1269	4.2818	2.5407		2.4566	1.7912	2.9900	4.6589	3.0946	4.7675	2.4903
H11	2.1160	2.6106	2.3205	2.1750	4.0918	1.1269	2.6906	2.5407	4.2818	2.4566		2.9900	1.7912	3.0946	4.6589	2.4903	4.7675
H12	2.0652	3.2946	3.5024	4.0148	2.1702	2.6256	1.1065	4.5541	3.0755	1.7912	2.9900		2.3333	4.2127	2.4955	4.7139	2.5539
H13	2.0652	3.2946	3.5024	2.1702	4.0148	1.1065	2.6256	3.0755	4.5541	2.9900	1.7912	2.3333		2.4955	4.2127	2.5539	4.7139
H14	2.7316	3.2766	3.8702	1.1026	5.0355	2.1536	4.0786	1.7806	5.2002	4.6589	3.0946	4.2127	2.4955		4.9371	1.7952	6.0365
H15	2.7316	3.2766	3.8702	5.0355	1.1026	4.0786	2.1536	5.2002	1.7806	3.0946	4.6589	2.4955	4.2127	4.9371		6.0365	1.7952
H16	3.4057	3.8065	3.9542	1.1026	5.8407	2.1653	4.5866	1.7971	5.9800	4.7675	2.4903	4.7139	2.5539	1.7952	6.0365		6.7280
H17	3.4057	3.8065	3.9542	5.8407	1.1026	4.5866	2.1653	5.9800	1.7971	2.4903	4.7675	2.5539	4.7139	6.0365	1.7952	6.7280

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.587	N1	C6	C4	111.552
N1	C6	H11	109.654	N1	C6	H13	106.893
N1	C7	C5	111.552	N1	C7	H10	109.654
N1	C7	H12	106.893	O2	N1	C6	108.050
O2	N1	C7	108.050	C4	C6	H11	110.534
C4	C6	H13	111.381	C5	C7	H10	110.534
C5	C7	H12	111.381	C6	N1	C7	113.640
C6	C4	H8	109.373	C6	C4	H14	110.294
C6	C4	H16	111.234	C7	C5	H9	109.373
C7	C5	H15	110.294	C7	C5	H17	111.234
H8	C4	H14	107.702	H8	C4	H16	109.167
H9	C5	H15	107.702	H9	C5	H17	109.167
H10	C7	H12	106.645	H11	C6	H13	106.645
H14	C4	H16	108.993	H15	C5	H17	108.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.169
2	O	-0.451
3	H	0.329
4	C	-0.482
5	C	-0.482
6	C	-0.202
7	C	-0.202
8	H	0.188
9	H	0.188
10	H	0.118
11	H	0.118
12	H	0.179
13	H	0.179
14	H	0.185
15	H	0.185
16	H	0.159
17	H	0.159

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

	x	y	z	Total
	0.421	2.538	0.000	2.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.952	0.226	0.000
y	0.226	-41.874	0.000
z	0.000	0.000	-37.181

Traceless
	x	y	z
x	2.575	0.226	0.000
y	0.226	-4.807	0.000
z	0.000	0.000	2.232

Polar
3z²-r²	4.463
x²-y²	4.921
xy	0.226
xz	0.000
yz	0.000

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

	x	y	z
x	8.288	-0.180	0.000
y	-0.180	7.772	0.000
z	0.000	0.000	9.726

<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/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)