CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-54.946312
Energy at 298.15K	-54.959601
Nuclear repulsion energy	151.834273

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3459	5.56
2	A	3184	3047	62.23
3	A	3169	3033	51.77
4	A	3116	2983	52.82
5	A	3087	2955	2.32
6	A	2944	2818	188.13
7	A	1507	1443	16.73
8	A	1483	1420	3.09
9	A	1474	1411	22.91
10	A	1435	1374	30.31
11	A	1417	1356	13.57
12	A	1372	1313	1.12
13	A	1292	1237	2.56
14	A	1187	1136	4.16
15	A	1154	1105	11.66
16	A	1099	1052	1.44
17	A	967	925	20.27
18	A	809	774	7.69
19	A	793	759	10.80
20	A	450	431	4.14
21	A	416	398	0.05
22	A	205	196	1.07
23	A	195	187	1.72
24	A	112	107	0.45
25	A	3183	3047	0.01
26	A	3169	3033	19.46
27	A	3107	2974	0.07
28	A	3086	2954	58.48
29	A	2935	2810	6.84
30	A	1503	1439	0.08
31	A	1475	1412	1.61
32	A	1471	1408	1.67
33	A	1406	1346	39.51
34	A	1370	1312	9.68
35	A	1292	1237	1.54
36	A	1200	1148	2.42
37	A	1093	1046	3.05
38	A	1072	1026	18.39
39	A	958	917	1.22
40	A	785	751	0.26
41	A	550	527	40.79
42	A	439	420	77.00
43	A	333	319	7.12
44	A	235	225	0.11
45	A	139	133	0.07

Unscaled Zero Point Vibrational Energy (zpe) 33640.1 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 32200.3 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 B1B95/CEP-31G*

A	B	C
0.25649	0.06680	0.05862

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.178	-0.165	0.000
O2	1.081	-0.831	0.000
H3	1.766	-0.127	0.000
C4	-0.263	-0.213	2.481
C5	-0.263	-0.213	-2.481
C6	-0.263	0.652	1.213
C7	-0.263	0.652	-1.213
H8	0.661	-0.807	2.544
H9	0.661	-0.807	-2.544
H10	0.571	1.395	-1.249
H11	0.571	1.395	1.249
H12	-1.202	1.227	-1.148
H13	-1.202	1.227	1.148
H14	-1.117	-0.908	2.462
H15	-1.117	-0.908	-2.462
H16	-0.340	0.420	3.380
H17	-0.340	0.420	-3.380

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4234	1.9436	2.4828	2.4828	1.4652	1.4652	2.7540	2.7540	2.1340	2.1340	2.0754	2.0754	2.7380	2.7380	3.4342	3.4342
O2	1.4234		0.9823	2.8883	2.8883	2.3401	2.3401	2.5782	2.5782	2.6025	2.6025	3.2810	3.2810	3.3013	3.3013	3.8738	3.8738
H3	1.9436	0.9823		3.2059	3.2059	2.4886	2.4886	2.8555	2.8555	2.3027	2.3027	3.4583	3.4583	3.8707	3.8707	4.0194	4.0194
C4	2.4828	2.8883	3.2059		4.9618	1.5353	3.7936	1.0999	5.1432	4.1461	2.1903	4.0157	2.1752	1.1010	5.0644	1.1022	5.8955
C5	2.4828	2.8883	3.2059	4.9618		3.7936	1.5353	5.1432	1.0999	2.1903	4.1461	2.1752	4.0157	5.0644	1.1010	5.8955	1.1022
C6	1.4652	2.3401	2.4886	1.5353	3.7936		2.4254	2.1804	4.1343	2.7028	1.1169	2.6051	1.1030	2.1737	4.0828	2.1811	4.5992
C7	1.4652	2.3401	2.4886	3.7936	1.5353	2.4254		4.1343	2.1804	1.1169	2.7028	1.1030	2.6051	4.0828	2.1737	4.5992	2.1811
H8	2.7540	2.5782	2.8555	1.0999	5.1432	2.1804	4.1343		5.0874	4.3861	2.5557	4.6084	3.0910	1.7822	5.3133	1.7903	6.1316
H9	2.7540	2.5782	2.8555	5.1432	1.0999	4.1343	2.1804	5.0874		2.5557	4.3861	3.0910	4.6084	5.3133	1.7822	6.1316	1.7903
H10	2.1340	2.6025	2.3027	4.1461	2.1903	2.7028	1.1169	4.3861	2.5557		2.4976	1.7838	2.9862	4.6821	3.1019	4.8171	2.5141
H11	2.1340	2.6025	2.3027	2.1903	4.1461	1.1169	2.7028	2.5557	4.3861	2.4976		2.9862	1.7838	3.1019	4.6821	2.5141	4.8171
H12	2.0754	3.2810	3.4583	4.0157	2.1752	2.6051	1.1030	4.6084	3.0910	1.7838	2.9862		2.2965	4.1954	2.5082	4.6798	2.5251
H13	2.0754	3.2810	3.4583	2.1752	4.0157	1.1030	2.6051	3.0910	4.6084	2.9862	1.7838	2.2965		2.5082	4.1954	2.5251	4.6798
H14	2.7380	3.3013	3.8707	1.1010	5.0644	2.1737	4.0828	1.7822	5.3133	4.6821	3.1019	4.1954	2.5082		4.9249	1.7914	6.0416
H15	2.7380	3.3013	3.8707	5.0644	1.1010	4.0828	2.1737	5.3133	1.7822	3.1019	4.6821	2.5082	4.1954	4.9249		6.0416	1.7914
H16	3.4342	3.8738	4.0194	1.1022	5.8955	2.1811	4.5992	1.7903	6.1316	4.8171	2.5141	4.6798	2.5251	1.7914	6.0416		6.7600
H17	3.4342	3.8738	4.0194	5.8955	1.1022	4.5992	2.1811	6.1316	1.7903	2.5141	4.8171	2.5251	4.6798	6.0416	1.7914	6.7600

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.340	N1	C6	C4	111.661
N1	C6	H11	110.748	N1	C6	H13	106.982
N1	C7	C5	111.661	N1	C7	H10	110.748
N1	C7	H12	106.982	O2	N1	C6	108.209
O2	N1	C7	108.209	C4	C6	H11	110.357
C4	C6	H13	109.990	C5	C7	H10	110.357
C5	C7	H12	109.990	C6	N1	C7	111.720
C6	C4	H8	110.579	C6	C4	H14	109.988
C6	C4	H16	110.500	C7	C5	H9	110.579
C7	C5	H15	109.988	C7	C5	H17	110.500
H8	C4	H14	108.146	H8	C4	H16	108.774
H9	C5	H15	108.146	H9	C5	H17	108.774
H10	C7	H12	106.937	H11	C6	H13	106.937
H14	C4	H16	108.794	H15	C5	H17	108.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	0.049
2	O	-0.450
3	H	0.333
4	C	-0.282
5	C	-0.282
6	C	-0.349
7	C	-0.349
8	H	0.152
9	H	0.152
10	H	0.088
11	H	0.088
12	H	0.143
13	H	0.143
14	H	0.144
15	H	0.144
16	H	0.138
17	H	0.138

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

	x	y	z	Total
	0.303	2.611	0.000	2.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.859	0.943	0.000
y	0.943	-40.508	0.000
z	0.000	0.000	-37.036

Traceless
	x	y	z
x	2.913	0.943	0.000
y	0.943	-4.061	0.000
z	0.000	0.000	1.148

Polar
3z²-r²	2.295
x²-y²	4.649
xy	0.943
xz	0.000
yz	0.000

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

	x	y	z
x	7.545	-0.230	0.000
y	-0.230	7.320	0.000
z	0.000	0.000	9.344

<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: B1B95/CEP-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: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)