CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-287.223044
Energy at 298.15K	-287.236850
Nuclear repulsion energy	265.702172

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4030	3662	5.58
2	A	3251	2954	81.50
3	A	3223	2928	65.86
4	A	3213	2919	27.68
5	A	3166	2877	2.20
6	A	3056	2777	163.29
7	A	1636	1486	10.71
8	A	1615	1467	1.64
9	A	1603	1456	13.19
10	A	1566	1422	19.59
11	A	1538	1397	42.22
12	A	1520	1381	0.61
13	A	1429	1298	8.36
14	A	1328	1207	3.60
15	A	1271	1155	12.75
16	A	1170	1063	3.47
17	A	1068	970	18.17
18	A	889	807	2.52
19	A	862	784	16.38
20	A	496	450	4.31
21	A	451	410	0.04
22	A	227	206	0.52
23	A	224	204	2.44
24	A	108	98	0.46
25	A	3249	2952	0.19
26	A	3222	2928	17.60
27	A	3195	2903	0.18
28	A	3165	2876	69.92
29	A	3042	2764	3.58
30	A	1628	1479	0.24
31	A	1606	1460	4.43
32	A	1602	1456	0.00
33	A	1541	1400	26.75
34	A	1512	1374	21.13
35	A	1411	1282	1.39
36	A	1314	1194	4.38
37	A	1191	1082	17.47
38	A	1169	1062	9.29
39	A	1008	916	0.02
40	A	865	786	0.61
41	A	589	535	24.66
42	A	442	402	117.42
43	A	369	335	5.09
44	A	263	239	0.04
45	A	132	120	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35725.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 32459.9 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 HF/6-311+G(3df,2p)

A	B	C
0.25975	0.06758	0.05958

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.117	-0.149	0.000
O2	1.141	-0.733	0.000
H3	1.792	-0.045	0.000
C4	-0.286	-0.241	2.459
C5	-0.286	-0.241	-2.459
C6	-0.286	0.625	1.211
C7	-0.286	0.625	-1.211
H8	0.654	-0.762	2.577
H9	0.654	-0.762	-2.577
H10	0.489	1.396	-1.288
H11	0.489	1.396	1.288
H12	-1.235	1.141	-1.127
H13	-1.235	1.141	1.127
H14	-1.077	-0.979	2.406
H15	-1.077	-0.979	-2.406
H16	-0.448	0.375	3.337
H17	-0.448	0.375	-3.337

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3869	1.9113	2.4667	2.4667	1.4476	1.4476	2.7582	2.7582	2.1008	2.1008	2.0454	2.0454	2.7200	2.7200	3.3941	3.3941
O2	1.3869		0.9471	2.8857	2.8857	2.3132	2.3132	2.6225	2.6225	2.5723	2.5723	3.2292	3.2292	3.2816	3.2816	3.8585	3.8585
H3	1.9113	0.9471		3.2256	3.2256	2.4971	2.4971	2.9066	2.9066	2.3307	2.3307	3.4406	3.4406	3.8588	3.8588	4.0408	4.0408
C4	2.4667	2.8857	3.2256		4.9183	1.5193	3.7713	1.0810	5.1492	4.1623	2.1566	3.9584	2.1410	1.0828	4.9836	1.0844	5.8311
C5	2.4667	2.8857	3.2256	4.9183		3.7713	1.5193	5.1492	1.0810	2.1566	4.1623	2.1410	3.9584	4.9836	1.0828	5.8311	1.0844
C6	1.4476	2.3132	2.4971	1.5193	3.7713		2.4224	2.1616	4.1419	2.7282	1.0958	2.5753	1.0828	2.1507	4.0349	2.1467	4.5580
C7	1.4476	2.3132	2.4971	3.7713	1.5193	2.4224		4.1419	2.1616	1.0958	2.7282	1.0828	2.5753	4.0349	2.1507	4.5580	2.1467
H8	2.7582	2.6225	2.9066	1.0810	5.1492	2.1616	4.1419		5.1533	4.4295	2.5182	4.5719	3.0476	1.7527	5.2789	1.7558	6.1218
H9	2.7582	2.6225	2.9066	5.1492	1.0810	4.1419	2.1616	5.1533		2.5182	4.4295	3.0476	4.5719	5.2789	1.7527	6.1218	1.7558
H10	2.1008	2.5723	2.3307	4.1623	2.1566	2.7282	1.0958	4.4295	2.5182		2.5769	1.7507	2.9787	4.6623	3.0560	4.8286	2.4734
H11	2.1008	2.5723	2.3307	2.1566	4.1623	1.0958	2.7282	2.5182	4.4295	2.5769		2.9787	1.7507	3.0560	4.6623	2.4734	4.8286
H12	2.0454	3.2292	3.4406	3.9584	2.1410	2.5753	1.0828	4.5719	3.0476	1.7507	2.9787		2.2538	4.1224	2.4800	4.5971	2.4680
H13	2.0454	3.2292	3.4406	2.1410	3.9584	1.0828	2.5753	3.0476	4.5719	2.9787	1.7507	2.2538		2.4800	4.1224	2.4680	4.5971
H14	2.7200	3.2816	3.8588	1.0828	4.9836	2.1507	4.0349	1.7527	5.2789	4.6623	3.0560	4.1224	2.4800		4.8114	1.7592	5.9335
H15	2.7200	3.2816	3.8588	4.9836	1.0828	4.0349	2.1507	5.2789	1.7527	3.0560	4.6623	2.4800	4.1224	4.8114		5.9335	1.7592
H16	3.3941	3.8585	4.0408	1.0844	5.8311	2.1467	4.5580	1.7558	6.1218	4.8286	2.4734	4.5971	2.4680	1.7592	5.9335		6.6741
H17	3.3941	3.8585	4.0408	5.8311	1.0844	4.5580	2.1467	6.1218	1.7558	2.4734	4.8286	2.4680	4.5971	5.9335	1.7592	6.6741

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	108.481	N1	C6	C4	112.464
N1	C6	H11	110.611	N1	C6	H13	106.980
N1	C7	C5	112.464	N1	C7	H10	110.611
N1	C7	H12	106.980	O2	N1	C6	109.371
O2	N1	C7	109.371	C4	C6	H11	110.056
C4	C6	H13	109.586	C5	C7	H10	110.056
C5	C7	H12	109.586	C6	N1	C7	113.580
C6	C4	H8	111.350	C6	C4	H14	110.358
C6	C4	H16	109.949	C7	C5	H9	111.350
C7	C5	H15	110.358	C7	C5	H17	109.949
H8	C4	H14	108.202	H8	C4	H16	108.365
H9	C5	H15	108.202	H9	C5	H17	108.365
H10	C7	H12	106.946	H11	C6	H13	106.946
H14	C4	H16	108.539	H15	C5	H17	108.539

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.645
2	O	-0.573
3	H	0.209
4	C	-0.309
5	C	-0.309
6	C	0.218
7	C	0.218
8	H	0.123
9	H	0.123
10	H	0.114
11	H	0.114
12	H	0.122
13	H	0.122
14	H	0.123
15	H	0.123
16	H	0.114
17	H	0.114

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

	x	y	z	Total
	0.128	2.395	0.000	2.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.036	1.158	0.000
y	1.158	-41.380	0.000
z	0.000	0.000	-38.239

Traceless
	x	y	z
x	2.773	1.158	0.000
y	1.158	-3.742	0.000
z	0.000	0.000	0.969

Polar
3z²-r²	1.938
x²-y²	4.343
xy	1.158
xz	0.000
yz	0.000

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

	x	y	z
x	8.555	-0.122	0.000
y	-0.122	8.415	0.000
z	0.000	0.000	10.351

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)