CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-285.527220
Energy at 298.15K	-285.540936
Nuclear repulsion energy	262.988389

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3322	0.16
2	A	3309	2987	36.64
3	A	3277	2958	39.66
4	A	3261	2943	29.08
5	A	3215	2902	0.84
6	A	3124	2820	117.05
7	A	1685	1521	13.64
8	A	1672	1509	1.78
9	A	1658	1496	15.57
10	A	1572	1419	6.88
11	A	1558	1406	23.19
12	A	1519	1371	23.63
13	A	1433	1293	14.21
14	A	1321	1192	0.35
15	A	1272	1148	11.94
16	A	1135	1025	2.74
17	A	1042	941	9.05
18	A	918	828	4.25
19	A	814	735	15.33
20	A	460	415	3.46
21	A	439	396	0.60
22	A	226	204	0.35
23	A	220	199	3.52
24	A	110	99	0.61
25	A	3308	2986	0.18
26	A	3277	2957	14.95
27	A	3248	2932	0.02
28	A	3214	2901	53.48
29	A	3116	2812	1.61
30	A	1682	1518	0.56
31	A	1663	1501	6.69
32	A	1657	1495	0.03
33	A	1570	1417	12.40
34	A	1510	1363	32.16
35	A	1437	1297	1.62
36	A	1304	1177	0.08
37	A	1197	1081	2.67
38	A	1176	1062	36.14
39	A	989	893	0.29
40	A	898	811	0.50
41	A	554	500	10.25
42	A	439	397	150.63
43	A	365	329	16.38
44	A	258	233	0.11
45	A	149	134	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35963.7 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 32460.8 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/3-21G*

A	B	C
0.25068	0.06727	0.05915

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.206	0.000
O2	-1.261	-0.521	0.000
H3	-1.043	-1.474	0.000
C4	-0.078	0.373	2.451
C5	-0.078	0.373	-2.451
C6	0.716	-0.130	1.244
C7	0.716	-0.130	-1.244
H8	-1.064	-0.070	2.445
H9	-1.064	-0.070	-2.445
H10	0.885	-1.207	-1.314
H11	0.885	-1.207	1.314
H12	1.681	0.357	-1.195
H13	1.681	0.357	1.195
H14	-0.188	1.447	2.386
H15	-0.188	1.447	-2.386
H16	0.426	0.120	3.376
H17	0.426	0.120	-3.376

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4560	1.9778	2.4577	2.4577	1.4745	1.4745	2.6806	2.6806	2.1231	2.1231	2.0680	2.0680	2.6962	2.6962	3.4039	3.4039
O2	1.4560		0.9775	2.8644	2.8644	2.3688	2.3688	2.4942	2.4942	2.6088	2.6088	3.2948	3.2948	3.2744	3.2744	3.8283	3.8283
H3	1.9778	0.9775		3.2169	3.2169	2.5396	2.5396	2.8197	2.8197	2.3492	2.3492	3.4933	3.4933	3.8680	3.8680	4.0121	4.0121
C4	2.4577	2.8644	3.2169		4.9015	1.5297	3.8129	1.0800	5.0136	4.1952	2.1715	4.0484	2.1612	1.0820	4.9560	1.0840	5.8540
C5	2.4577	2.8644	3.2169	4.9015		3.8129	1.5297	5.0136	1.0800	2.1715	4.1952	2.1612	4.0484	4.9560	1.0820	5.8540	1.0840
C6	1.4745	2.3688	2.5396	1.5297	3.8129		2.4886	2.1477	4.0966	2.7810	1.0919	2.6684	1.0820	2.1469	4.0603	2.1657	4.6361
C7	1.4745	2.3688	2.5396	3.8129	1.5297	2.4886		4.0966	2.1477	1.0919	2.7810	1.0820	2.6684	4.0603	2.1469	4.6361	2.1657
H8	2.6806	2.4942	2.8197	1.0800	5.0136	2.1477	4.0966		4.8902	4.3845	2.5238	4.5789	3.0455	1.7530	5.1391	1.7670	6.0117
H9	2.6806	2.4942	2.8197	5.0136	1.0800	4.0966	2.1477	4.8902		2.5238	4.3845	3.0455	4.5789	5.1391	1.7530	6.0117	1.7670
H10	2.1231	2.6088	2.3492	4.1952	2.1715	2.7810	1.0919	4.3845	2.5238		2.6287	1.7587	3.0623	4.6786	3.0569	4.8958	2.4941
H11	2.1231	2.6088	2.3492	2.1715	4.1952	1.0919	2.7810	2.5238	4.3845	2.6287		3.0623	1.7587	3.0569	4.6786	2.4941	4.8958
H12	2.0680	3.2948	3.4933	4.0484	2.1612	2.6684	1.0820	4.5789	3.0455	1.7587	3.0623		2.3908	4.1840	2.4690	4.7463	2.5267
H13	2.0680	3.2948	3.4933	2.1612	4.0484	1.0820	2.6684	3.0455	4.5789	3.0623	1.7587	2.3908		2.4690	4.1840	2.5267	4.7463
H14	2.6962	3.2744	3.8680	1.0820	4.9560	2.1469	4.0603	1.7530	5.1391	4.6786	3.0569	4.1840	2.4690		4.7722	1.7662	5.9449
H15	2.6962	3.2744	3.8680	4.9560	1.0820	4.0603	2.1469	5.1391	1.7530	3.0569	4.6786	2.4690	4.1840	4.7722		5.9449	1.7662
H16	3.4039	3.8283	4.0121	1.0840	5.8540	2.1657	4.6361	1.7670	6.0117	4.8958	2.4941	4.7463	2.5267	1.7662	5.9449		6.7519
H17	3.4039	3.8283	4.0121	5.8540	1.0840	4.6361	2.1657	6.0117	1.7670	2.4941	4.8958	2.5267	4.7463	5.9449	1.7662	6.7519

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.082	N1	C6	C4	109.773
N1	C6	H11	110.753	N1	C6	H13	106.977
N1	C7	C5	109.773	N1	C7	H10	110.753
N1	C7	H12	106.977	O2	N1	C6	107.862
O2	N1	C7	107.862	C4	C6	H11	110.746
C4	C6	H13	110.516	C5	C7	H10	110.746
C5	C7	H12	110.516	C6	N1	C7	115.103
C6	C4	H8	109.561	C6	C4	H14	109.382
C6	C4	H16	110.759	C7	C5	H9	109.561
C7	C5	H15	109.382	C7	C5	H17	110.759
H8	C4	H14	108.350	H8	C4	H16	109.488
H9	C5	H15	108.350	H9	C5	H17	109.488
H10	C7	H12	107.994	H11	C6	H13	107.994
H14	C4	H16	109.260	H15	C5	H17	109.260

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	N	-0.333	-0.298
2	O	-0.513	-0.525
3	H	0.364	0.436
4	C	-0.583	-0.178
5	C	-0.583	-0.178
6	C	-0.209	0.113
7	C	-0.209	0.113
8	H	0.231	0.079
9	H	0.231	0.079
10	H	0.171	0.017
11	H	0.171	0.017
12	H	0.220	0.058
13	H	0.220	0.058
14	H	0.222	0.066
15	H	0.222	0.066
16	H	0.188	0.038
17	H	0.188	0.038

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

	x	y	z	Total
	2.255	-1.895	0.000	2.945
CHELPG	2.218	-1.934	0.000	2.943
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.269	1.648	0.000
y	1.648	-37.154	0.000
z	0.000	0.000	-37.621

Traceless
	x	y	z
x	-3.881	1.648	0.000
y	1.648	2.290	0.000
z	0.000	0.000	1.591

Polar
3z²-r²	3.182
x²-y²	-4.115
xy	1.648
xz	0.000
yz	0.000

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

	x	y	z
x	7.038	0.361	0.000
y	0.361	6.822	0.000
z	0.000	0.000	8.202

<r²> (average value of r²) Å²

<r²>	211.133
(<r²>)^1/2	14.530

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)