CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-285.322252
Energy at 298.15K	-285.335010
Nuclear repulsion energy	257.082952

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3117	5.42
2	A	3488	3112	68.77
3	A	3484	3109	1.96
4	A	3412	3045	6.10
5	A	3317	2960	0.22
6	A	3259	2908	28.02
7	A	1688	1506	7.05
8	A	1667	1488	4.74
9	A	1651	1474	3.19
10	A	1565	1397	1.56
11	A	1549	1383	9.72
12	A	1492	1332	3.13
13	A	1382	1233	0.13
14	A	1255	1120	1.07
15	A	1222	1090	5.45
16	A	1133	1011	0.70
17	A	1045	933	4.60
18	A	882	787	6.59
19	A	804	718	2.07
20	A	454	405	1.57
21	A	411	367	0.19
22	A	203	181	1.07
23	A	177	158	0.30
24	A	105	93	0.49
25	A	3492	3117	0.31
26	A	3484	3109	0.24
27	A	3410	3043	0.70
28	A	3317	2960	2.66
29	A	3259	2908	0.62
30	A	1687	1506	0.40
31	A	1667	1488	0.13
32	A	1647	1469	1.40
33	A	1560	1392	2.33
34	A	1462	1305	35.73
35	A	1374	1226	0.97
36	A	1229	1097	4.23
37	A	1157	1033	1.76
38	A	1104	985	4.94
39	A	1008	900	0.96
40	A	858	766	0.01
41	A	526	469	12.09
42	A	440	393	50.86
43	A	316	282	7.22
44	A	190	170	0.37
45	A	140	125	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36231.7 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 32333.2 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 B3LYP/STO-3G

A	B	C
0.24573	0.06441	0.05606

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.255	-0.211	0.000
O2	1.016	-0.968	0.000
H3	1.736	-0.211	0.000
C4	-0.237	-0.170	2.532
C5	-0.237	-0.170	-2.532
C6	-0.237	0.698	1.244
C7	-0.237	0.698	-1.244
H8	0.622	-0.859	2.515
H9	0.622	-0.859	-2.515
H10	0.651	1.371	-1.235
H11	0.651	1.371	1.235
H12	-1.145	1.328	-1.198
H13	-1.145	1.328	1.198
H14	-1.160	-0.764	2.591
H15	-1.160	-0.764	-2.591
H16	-0.166	0.471	3.425
H17	-0.166	0.471	-3.425

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4796	1.9917	2.5325	2.5325	1.5414	1.5414	2.7411	2.7411	2.2024	2.2024	2.1438	2.1438	2.7993	2.7993	3.4934	3.4934
O2	1.4796		1.0453	2.9357	2.9357	2.4278	2.4278	2.5482	2.5482	2.6704	2.6704	3.3729	3.3729	3.3896	3.3896	3.8984	3.8984
H3	1.9917	1.0453		3.2102	3.2102	2.5033	2.5033	2.8263	2.8263	2.2814	2.2814	3.4788	3.4788	3.9252	3.9252	3.9765	3.9765
C4	2.5325	2.9357	3.2102		5.0641	1.5528	3.8747	1.1007	5.1657	4.1655	2.2008	4.1208	2.2014	1.0998	5.2393	1.1010	5.9918
C5	2.5325	2.9357	3.2102	5.0641		3.8747	1.5528	5.1657	1.1007	2.2008	4.1655	2.2014	4.1208	5.2393	1.0998	5.9918	1.1010
C6	1.5414	2.4278	2.5033	1.5528	3.8747		2.4886	2.1851	4.1584	2.7179	1.1138	2.6807	1.1060	2.1917	4.2070	2.1937	4.6753
C7	1.5414	2.4278	2.5033	3.8747	1.5528	2.4886		4.1584	2.1851	1.1138	2.7179	1.1060	2.6807	4.2070	2.1917	4.6753	2.1937
H8	2.7411	2.5482	2.8263	1.1007	5.1657	2.1851	4.1584		5.0302	4.3628	2.5711	4.6570	3.1039	1.7858	5.4087	1.7929	6.1377
H9	2.7411	2.5482	2.8263	5.1657	1.1007	4.1584	2.1851	5.0302		2.5711	4.3628	3.1039	4.6570	5.4087	1.7858	6.1377	1.7929
H10	2.2024	2.6704	2.2814	4.1655	2.2008	2.7179	1.1138	4.3628	2.5711		2.4698	1.7963	3.0241	4.7407	3.1107	4.8158	2.5047
H11	2.2024	2.6704	2.2814	2.2008	4.1655	1.1138	2.7179	2.5711	4.3628	2.4698		3.0241	1.7963	3.1107	4.7407	2.5047	4.8158
H12	2.1438	3.3729	3.4788	4.1208	2.2014	2.6807	1.1060	4.6570	3.1039	1.7963	3.0241		2.3962	4.3281	2.5132	4.8027	2.5791
H13	2.1438	3.3729	3.4788	2.2014	4.1208	1.1060	2.6807	3.1039	4.6570	3.0241	1.7963	2.3962		2.5132	4.3281	2.5791	4.8027
H14	2.7993	3.3896	3.9252	1.0998	5.2393	2.1917	4.2070	1.7858	5.4087	4.7407	3.1107	4.3281	2.5132		5.1817	1.7914	6.2212
H15	2.7993	3.3896	3.9252	5.2393	1.0998	4.2070	2.1917	5.4087	1.7858	3.1107	4.7407	2.5132	4.3281	5.1817		6.2212	1.7914
H16	3.4934	3.8984	3.9765	1.1010	5.9918	2.1937	4.6753	1.7929	6.1377	4.8158	2.5047	4.8027	2.5791	1.7914	6.2212		6.8500
H17	3.4934	3.8984	3.9765	5.9918	1.1010	4.6753	2.1937	6.1377	1.7929	2.5047	4.8158	2.5791	4.8027	6.2212	1.7914	6.8500

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	102.789	N1	C6	C4	109.860
N1	C6	H11	111.065	N1	C6	H13	106.999
N1	C7	C5	109.860	N1	C7	H10	111.065
N1	C7	H12	106.999	O2	N1	C6	106.940
O2	N1	C7	106.940	C4	C6	H11	110.153
C4	C6	H13	110.661	C5	C7	H10	110.153
C5	C7	H12	110.661	C6	N1	C7	107.653
C6	C4	H8	109.693	C6	C4	H14	110.262
C6	C4	H16	110.342	C7	C5	H9	109.693
C7	C5	H15	110.262	C7	C5	H17	110.342
H8	C4	H14	108.493	H8	C4	H16	109.045
H9	C5	H15	108.493	H9	C5	H17	109.045
H10	C7	H12	108.044	H11	C6	H13	108.044
H14	C4	H16	108.967	H15	C5	H17	108.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.146
2	O	-0.178
3	H	0.144
4	C	-0.219
5	C	-0.219
6	C	-0.070
7	C	-0.070
8	H	0.084
9	H	0.084
10	H	0.057
11	H	0.057
12	H	0.080
13	H	0.080
14	H	0.083
15	H	0.083
16	H	0.074
17	H	0.074

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

	x	y	z	Total
	0.750	2.223	0.000	2.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.645	0.334	0.000
y	0.334	-37.634	0.000
z	0.000	0.000	-34.443

Traceless
	x	y	z
x	1.393	0.334	0.000
y	0.334	-3.090	0.000
z	0.000	0.000	1.696

Polar
3z²-r²	3.392
x²-y²	2.989
xy	0.334
xz	0.000
yz	0.000

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

	x	y	z
x	4.427	-0.341	0.000
y	-0.341	4.019	0.000
z	0.000	0.000	5.255

<r²> (average value of r²) Å²

<r²>	217.675
(<r²>)^1/2	14.754

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)