CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-288.643909
Energy at 298.15K	-288.657404
Nuclear repulsion energy	264.850269

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3365	7.90
2	A	3181	3026	34.72
3	A	3165	3010	33.07
4	A	3109	2957	37.96
5	A	3086	2935	3.48
6	A	2928	2784	154.11
7	A	1541	1466	10.97
8	A	1518	1444	0.91
9	A	1512	1438	23.30
10	A	1465	1393	41.58
11	A	1449	1378	14.33
12	A	1412	1343	0.22
13	A	1326	1261	3.06
14	A	1211	1152	1.77
15	A	1187	1129	13.77
16	A	1111	1057	1.99
17	A	985	936	18.09
18	A	837	796	2.85
19	A	804	764	16.59
20	A	464	442	4.64
21	A	432	411	0.15
22	A	219	208	0.09
23	A	213	202	2.35
24	A	114	109	0.39
25	A	3181	3025	0.28
26	A	3165	3010	13.11
27	A	3098	2947	0.11
28	A	3086	2934	40.26
29	A	2915	2773	6.10
30	A	1538	1463	0.48
31	A	1513	1439	1.25
32	A	1504	1430	2.39
33	A	1434	1364	34.40
34	A	1401	1333	21.72
35	A	1319	1254	2.09
36	A	1227	1167	1.41
37	A	1116	1062	2.99
38	A	1097	1043	22.20
39	A	976	928	0.40
40	A	815	775	0.00
41	A	566	539	34.75
42	A	439	417	88.21
43	A	350	333	3.47
44	A	252	240	0.00
45	A	144	137	0.16

Unscaled Zero Point Vibrational Energy (zpe) 33972.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 32307.9 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 HSEh1PBE/6-31G*

A	B	C
0.26047	0.06787	0.05954

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.180	-0.161	0.000
O2	1.008	-0.893	0.000
H3	1.776	-0.278	0.000
C4	-0.247	-0.186	2.484
C5	-0.247	-0.186	-2.484
C6	-0.247	0.661	1.214
C7	-0.247	0.661	-1.214
H8	0.667	-0.779	2.542
H9	0.667	-0.779	-2.542
H10	0.599	1.373	-1.230
H11	0.599	1.373	1.230
H12	-1.174	1.245	-1.161
H13	-1.174	1.245	1.161
H14	-1.102	-0.868	2.475
H15	-1.102	-0.868	-2.475
H16	-0.312	0.452	3.371
H17	-0.312	0.452	-3.371

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3960	1.9596	2.4850	2.4850	1.4672	1.4672	2.7502	2.7502	2.1148	2.1148	2.0759	2.0759	2.7335	2.7335	3.4285	3.4285
O2	1.3960		0.9840	2.8717	2.8717	2.3377	2.3377	2.5678	2.5678	2.6110	2.6110	3.2677	3.2677	3.2520	3.2520	3.8621	3.8621
H3	1.9596	0.9840		3.2051	3.2051	2.5393	2.5393	2.8187	2.8187	2.3716	2.3716	3.5163	3.5163	3.8409	3.8409	4.0319	4.0319
C4	2.4850	2.8717	3.2051		4.9678	1.5266	3.7933	1.0914	5.1432	4.1156	2.1727	4.0233	2.1576	1.0929	5.0774	1.0944	5.8897
C5	2.4850	2.8717	3.2051	4.9678		3.7933	1.5266	5.1432	1.0914	2.1727	4.1156	2.1576	4.0233	5.0774	1.0929	5.8897	1.0944
C6	1.4672	2.3377	2.5393	1.5266	3.7933		2.4274	2.1620	4.1252	2.6821	1.1062	2.6146	1.0960	2.1577	4.0828	2.1681	4.5897
C7	1.4672	2.3377	2.5393	3.7933	1.5266	2.4274		4.1252	2.1620	1.1062	2.6821	1.0960	2.6146	4.0828	2.1577	4.5897	2.1681
H8	2.7502	2.5678	2.8187	1.0914	5.1432	2.1620	4.1252		5.0849	4.3435	2.5218	4.6038	3.0645	1.7723	5.3204	1.7777	6.1188
H9	2.7502	2.5678	2.8187	5.1432	1.0914	4.1252	2.1620	5.0849		2.5218	4.3435	3.0645	4.6038	5.3204	1.7723	6.1188	1.7777
H10	2.1148	2.6110	2.3716	4.1156	2.1727	2.6821	1.1062	4.3435	2.5218		2.4594	1.7781	2.9784	4.6513	3.0762	4.7795	2.5026
H11	2.1148	2.6110	2.3716	2.1727	4.1156	1.1062	2.6821	2.5218	4.3435	2.4594		2.9784	1.7781	3.0762	4.6513	2.5026	4.7795
H12	2.0759	3.2677	3.5163	4.0233	2.1576	2.6146	1.0960	4.6038	3.0645	1.7781	2.9784		2.3213	4.2050	2.4887	4.6801	2.5009
H13	2.0759	3.2677	3.5163	2.1576	4.0233	1.0960	2.6146	3.0645	4.6038	2.9784	1.7781	2.3213		2.4887	4.2050	2.5009	4.6801
H14	2.7335	3.2520	3.8409	1.0929	5.0774	2.1577	4.0828	1.7723	5.3204	4.6513	3.0762	4.2050	2.4887		4.9490	1.7798	6.0441
H15	2.7335	3.2520	3.8409	5.0774	1.0929	4.0828	2.1577	5.3204	1.7723	3.0762	4.6513	2.4887	4.2050	4.9490		6.0441	1.7798
H16	3.4285	3.8621	4.0319	1.0944	5.8897	2.1681	4.5897	1.7777	6.1188	4.7795	2.5026	4.6801	2.5009	1.7798	6.0441		6.7415
H17	3.4285	3.8621	4.0319	5.8897	1.0944	4.5897	2.1681	6.1188	1.7777	2.5026	4.7795	2.5009	4.6801	6.0441	1.7798	6.7415

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	109.632	N1	C6	C4	112.188
N1	C6	H11	109.730	N1	C6	H13	107.279
N1	C7	C5	112.188	N1	C7	H10	109.730
N1	C7	H12	107.279	O2	N1	C6	109.444
O2	N1	C7	109.444	C4	C6	H11	110.198
C4	C6	H13	109.617	C5	C7	H10	110.198
C5	C7	H12	109.617	C6	N1	C7	111.629
C6	C4	H8	110.236	C6	C4	H14	109.807
C6	C4	H16	110.544	C7	C5	H9	110.236
C7	C5	H15	109.807	C7	C5	H17	110.544
H8	C4	H14	108.457	H8	C4	H16	108.837
H9	C5	H15	108.457	H9	C5	H17	108.837
H10	C7	H12	107.686	H11	C6	H13	107.686
H14	C4	H16	108.914	H15	C5	H17	108.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.160
2	O	-0.515
3	H	0.378
4	C	-0.510
5	C	-0.510
6	C	-0.174
7	C	-0.174
8	H	0.189
9	H	0.189
10	H	0.123
11	H	0.123
12	H	0.172
13	H	0.172
14	H	0.184
15	H	0.184
16	H	0.165
17	H	0.165

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

	x	y	z	Total
	0.317	2.248	0.000	2.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.428	0.667	0.000
y	0.667	-40.910	0.000
z	0.000	0.000	-37.343

Traceless
	x	y	z
x	2.698	0.667	0.000
y	0.667	-4.024	0.000
z	0.000	0.000	1.326

Polar
3z²-r²	2.652
x²-y²	4.482
xy	0.667
xz	0.000
yz	0.000

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

	x	y	z
x	7.856	-0.175	0.000
y	-0.175	7.501	0.000
z	0.000	0.000	9.418

<r²> (average value of r²) Å²

<r²>	209.231
(<r²>)^1/2	14.465

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)