CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-287.466597
Energy at 298.15K	-287.479993
Nuclear repulsion energy	267.242246

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3312	18.39
2	A	3094	3045	9.53
3	A	3087	3038	16.70
4	A	3004	2956	26.31
5	A	2997	2949	3.66
6	A	2786	2742	132.15
7	A	1443	1420	17.89
8	A	1413	1391	24.16
9	A	1406	1384	47.72
10	A	1390	1367	16.67
11	A	1365	1343	6.83
12	A	1315	1294	2.26
13	A	1246	1226	3.34
14	A	1166	1147	9.00
15	A	1129	1111	12.32
16	A	1102	1084	1.11
17	A	955	940	24.67
18	A	795	782	5.86
19	A	793	780	10.47
20	A	454	447	4.72
21	A	429	422	0.46
22	A	213	209	1.35
23	A	204	201	0.65
24	A	122	120	0.23
25	A	3094	3044	2.80
26	A	3087	3038	3.24
27	A	2997	2949	8.62
28	A	2996	2948	17.03
29	A	2773	2729	5.80
30	A	1440	1417	0.62
31	A	1405	1382	1.55
32	A	1391	1369	1.77
33	A	1337	1316	58.79
34	A	1318	1297	1.45
35	A	1254	1234	1.32
36	A	1177	1158	1.53
37	A	1075	1057	0.48
38	A	1052	1035	22.56
39	A	955	940	1.94
40	A	775	762	0.83
41	A	569	560	38.52
42	A	429	422	66.63
43	A	350	344	4.03
44	A	242	238	0.19
45	A	156	154	0.02

Unscaled Zero Point Vibrational Energy (zpe) 32571.7 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 32050.5 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(2df,p)

A	B	C
0.26862	0.06958	0.06089

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.209	-0.147	0.000
O2	0.973	-0.890	0.000
H3	1.707	-0.222	0.000
C4	-0.236	-0.191	2.433
C5	-0.236	-0.191	-2.433
C6	-0.236	0.655	1.191
C7	-0.236	0.655	-1.191
H8	0.634	-0.865	2.415
H9	0.634	-0.865	-2.415
H10	0.647	1.353	-1.189
H11	0.647	1.353	1.189
H12	-1.138	1.293	-1.135
H13	-1.138	1.293	1.135
H14	-1.144	-0.813	2.477
H15	-1.144	-0.813	-2.477
H16	-0.187	0.432	3.340
H17	-0.187	0.432	-3.340

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3963	1.9173	2.4339	2.4339	1.4364	1.4364	2.6564	2.6564	2.0969	2.0969	2.0556	2.0556	2.7303	2.7303	3.3897	3.3897
O2	1.3963		0.9928	2.8059	2.8059	2.2956	2.2956	2.4385	2.4385	2.5596	2.5596	3.2421	3.2421	3.2597	3.2597	3.7747	3.7747
H3	1.9173	0.9928		3.1141	3.1141	2.4418	2.4418	2.7196	2.7196	2.2396	2.2396	3.4168	3.4168	3.8229	3.8229	3.8947	3.8947
C4	2.4339	2.8059	3.1141		4.8667	1.5034	3.7216	1.1009	4.9714	4.0355	2.1701	3.9683	2.1678	1.1014	5.0325	1.1007	5.8068
C5	2.4339	2.8059	3.1141	4.8667		3.7216	1.5034	4.9714	1.1009	2.1701	4.0355	2.1678	3.9683	5.0325	1.1014	5.8068	1.1007
C6	1.4364	2.2956	2.4418	1.5034	3.7216		2.3816	2.1371	4.0086	2.6326	1.1250	2.5747	1.1056	2.1530	4.0541	2.1612	4.5364
C7	1.4364	2.2956	2.4418	3.7216	1.5034	2.3816		4.0086	2.1371	1.1250	2.6326	1.1056	2.5747	4.0541	2.1530	4.5364	2.1612
H8	2.6564	2.4385	2.7196	1.1009	4.9714	2.1371	4.0086		4.8294	4.2317	2.5337	4.5163	3.0713	1.7798	5.2054	1.7921	5.9557
H9	2.6564	2.4385	2.7196	4.9714	1.1009	4.0086	2.1371	4.8294		2.5337	4.2317	3.0713	4.5163	5.2054	1.7798	5.9557	1.7921
H10	2.0969	2.5596	2.2396	4.0355	2.1701	2.6326	1.1250	4.2317	2.5337		2.3787	1.7866	2.9312	4.6196	3.0911	4.6965	2.4836
H11	2.0969	2.5596	2.2396	2.1701	4.0355	1.1250	2.6326	2.5337	4.2317	2.3787		2.9312	1.7866	3.0911	4.6196	2.4836	4.6965
H12	2.0556	3.2421	3.4168	3.9683	2.1678	2.5747	1.1056	4.5163	3.0713	1.7866	2.9312		2.2702	4.1813	2.4970	4.6551	2.5507
H13	2.0556	3.2421	3.4168	2.1678	3.9683	1.1056	2.5747	3.0713	4.5163	2.9312	1.7866	2.2702		2.4970	4.1813	2.5507	4.6551
H14	2.7303	3.2597	3.8229	1.1014	5.0325	2.1530	4.0541	1.7798	5.2054	4.6196	3.0911	4.1813	2.4970		4.9548	1.7911	6.0253
H15	2.7303	3.2597	3.8229	5.0325	1.1014	4.0541	2.1530	5.2054	1.7798	3.0911	4.6196	2.4970	4.1813	4.9548		6.0253	1.7911
H16	3.3897	3.7747	3.8947	1.1007	5.8068	2.1612	4.5364	1.7921	5.9557	4.6965	2.4836	4.6551	2.5507	1.7911	6.0253		6.6796
H17	3.3897	3.7747	3.8947	5.8068	1.1007	4.5364	2.1612	5.9557	1.7921	2.4836	4.6965	2.5507	4.6551	6.0253	1.7911	6.6796

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.502	N1	C6	C4	111.750
N1	C6	H11	109.296	N1	C6	H13	107.208
N1	C7	C5	111.750	N1	C7	H10	109.296
N1	C7	H12	107.208	O2	N1	C6	108.264
O2	N1	C7	108.264	C4	C6	H11	110.479
C4	C6	H13	111.474	C5	C7	H10	110.479
C5	C7	H12	111.474	C6	N1	C7	111.990
C6	C4	H8	109.315	C6	C4	H14	110.546
C6	C4	H16	111.244	C7	C5	H9	109.315
C7	C5	H15	110.546	C7	C5	H17	111.244
H8	C4	H14	107.830	H8	C4	H16	108.974
H9	C5	H15	107.830	H9	C5	H17	108.974
H10	C7	H12	106.436	H11	C6	H13	106.436
H14	C4	H16	108.853	H15	C5	H17	108.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	0.087
2	O	-0.390
3	H	0.272
4	C	-0.487
5	C	-0.487
6	C	-0.184
7	C	-0.184
8	H	0.162
9	H	0.162
10	H	0.084
11	H	0.084
12	H	0.136
13	H	0.136
14	H	0.159
15	H	0.159
16	H	0.144
17	H	0.144

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

	x	y	z	Total
	0.330	1.858	0.000	1.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.703	0.134	0.000
y	0.134	-40.841	0.000
z	0.000	0.000	-37.677

Traceless
	x	y	z
x	2.556	0.134	0.000
y	0.134	-3.651	0.000
z	0.000	0.000	1.095

Polar
3z²-r²	2.191
x²-y²	4.138
xy	0.134
xz	0.000
yz	0.000

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

	x	y	z
x	8.386	-0.168	0.000
y	-0.168	8.104	0.000
z	0.000	0.000	10.507

<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(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)