CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-287.067832
Energy at 298.15K	-287.081417
HF Energy	-287.067832
Nuclear repulsion energy	262.729817

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3133	17.75
2	A'	3187	3070	16.68
3	A'	3167	3051	25.14
4	A'	3115	3001	25.10
5	A'	3089	2975	1.98
6	A'	2949	2841	116.85
7	A'	1579	1521	15.47
8	A'	1554	1497	2.98
9	A'	1545	1488	26.51
10	A'	1453	1399	11.89
11	A'	1446	1393	37.67
12	A'	1417	1365	8.37
13	A'	1331	1283	7.74
14	A'	1205	1161	0.67
15	A'	1183	1139	10.63
16	A'	1073	1034	2.26
17	A'	965	929	8.31
18	A'	866	834	5.92
19	A'	754	726	13.68
20	A'	449	433	3.23
21	A'	427	412	0.48
22	A'	223	215	0.32
23	A'	216	208	2.39
24	A'	123	118	0.40
25	A"	3186	3069	0.77
26	A"	3167	3051	10.55
27	A"	3106	2992	0.20
28	A"	3088	2975	33.09
29	A"	2939	2831	2.62
30	A"	1578	1520	3.07
31	A"	1546	1489	4.53
32	A"	1539	1483	1.45
33	A"	1449	1396	34.67
34	A"	1388	1337	26.43
35	A"	1333	1284	0.38
36	A"	1211	1167	0.03
37	A"	1117	1076	2.57
38	A"	1092	1052	34.86
39	A"	968	933	0.79
40	A"	845	814	0.21
41	A"	537	517	34.27
42	A"	462	445	102.87
43	A"	357	344	10.09
44	A"	250	241	0.01
45	A"	168	161	0.17

Unscaled Zero Point Vibrational Energy (zpe) 33946.1 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 32700.3 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/3-21G

A	B	C
0.25408	0.06790	0.05927

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.220	-0.130	0.000
O2	0.975	-0.939	0.000
H3	1.801	-0.359	0.000
C4	-0.236	-0.199	2.476
C5	-0.236	-0.199	-2.476
C6	-0.236	0.695	1.233
C7	-0.236	0.695	-1.233
H8	0.657	-0.827	2.467
H9	0.657	-0.827	-2.467
H10	0.647	1.363	-1.246
H11	0.647	1.363	1.246
H12	-1.138	1.315	-1.216
H13	-1.138	1.315	1.216
H14	-1.118	-0.843	2.457
H15	-1.118	-0.843	-2.457
H16	-0.248	0.406	3.389
H17	-0.248	0.406	-3.389

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4429	2.0337	2.4774	2.4774	1.4834	1.4834	2.7093	2.7093	2.1292	2.1292	2.1002	2.1002	2.7115	2.7115	3.4313	3.4313
O2	1.4429		1.0085	2.8544	2.8544	2.3780	2.3780	2.4900	2.4900	2.6379	2.6379	3.3205	3.3205	3.2295	3.2295	3.8457	3.8457
H3	2.0337	1.0085		3.2105	3.2105	2.6038	2.6038	2.7594	2.7594	2.4190	2.4190	3.5945	3.5945	3.8462	3.8462	4.0333	4.0333
C4	2.4774	2.8544	3.2105		4.9528	1.5312	3.8154	1.0917	5.0625	4.1325	2.1752	4.0914	2.1669	1.0928	5.0528	1.0949	5.8965
C5	2.4774	2.8544	3.2105	4.9528		3.8154	1.5312	5.0625	1.0917	2.1752	4.1325	2.1669	4.0914	5.0528	1.0928	5.8965	1.0949
C6	1.4834	2.3780	2.6038	1.5312	3.8154		2.4658	2.1531	4.0990	2.7153	1.1073	2.6824	1.0951	2.1544	4.0936	2.1754	4.6309
C7	1.4834	2.3780	2.6038	3.8154	1.5312	2.4658		4.0990	2.1531	1.1073	2.7153	1.0951	2.6824	4.0936	2.1544	4.6309	2.1754
H8	2.7093	2.4900	2.7594	1.0917	5.0625	2.1531	4.0990		4.9340	4.3111	2.5073	4.6233	3.0622	1.7753	5.2341	1.7857	6.0524
H9	2.7093	2.4900	2.7594	5.0625	1.0917	4.0990	2.1531	4.9340		2.5073	4.3111	3.0622	4.6233	5.2341	1.7753	6.0524	1.7857
H10	2.1292	2.6379	2.4190	4.1325	2.1752	2.7153	1.1073	4.3111	2.5073		2.4927	1.7857	3.0415	4.6580	3.0738	4.8169	2.5113
H11	2.1292	2.6379	2.4190	2.1752	4.1325	1.1073	2.7153	2.5073	4.3111	2.4927		3.0415	1.7857	3.0738	4.6580	2.5113	4.8169
H12	2.1002	3.3205	3.5945	4.0914	2.1669	2.6824	1.0951	4.6233	3.0622	1.7857	3.0415		2.4318	4.2601	2.4899	4.7775	2.5184
H13	2.1002	3.3205	3.5945	2.1669	4.0914	1.0951	2.6824	3.0622	4.6233	3.0415	1.7857	2.4318		2.4899	4.2601	2.5184	4.7775
H14	2.7115	3.2295	3.8462	1.0928	5.0528	2.1544	4.0936	1.7753	5.2341	4.6580	3.0738	4.2601	2.4899		4.9137	1.7855	6.0409
H15	2.7115	3.2295	3.8462	5.0528	1.0928	4.0936	2.1544	5.2341	1.7753	3.0738	4.6580	2.4899	4.2601	4.9137		6.0409	1.7855
H16	3.4313	3.8457	4.0333	1.0949	5.8965	2.1754	4.6309	1.7857	6.0524	4.8169	2.5113	4.7775	2.5184	1.7855	6.0409		6.7780
H17	3.4313	3.8457	4.0333	5.8965	1.0949	4.6309	2.1754	6.0524	1.7857	2.5113	4.8169	2.5184	4.7775	6.0409	1.7855	6.7780

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	110.862	N1	C6	C4	110.521
N1	C6	H11	109.691	N1	C6	H13	108.136
N1	C7	C5	110.521	N1	C7	H10	109.691
N1	C7	H12	108.136	O2	N1	C6	108.698
O2	N1	C7	108.698	C4	C6	H11	110.016
C4	C6	H13	110.082	C5	C7	H10	110.016
C5	C7	H12	110.082	C6	N1	C7	112.428
C6	C4	H8	109.198	C6	C4	H14	109.238
C6	C4	H16	110.763	C7	C5	H9	109.198
C7	C5	H15	109.238	C7	C5	H17	110.763
H8	C4	H14	108.715	H8	C4	H16	109.499
H9	C5	H15	108.715	H9	C5	H17	109.499
H10	C7	H12	108.345	H11	C6	H13	108.345
H14	C4	H16	109.396	H15	C5	H17	109.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.254
2	O	-0.426
3	H	0.331
4	C	-0.622
5	C	-0.622
6	C	-0.281
7	C	-0.281
8	H	0.236
9	H	0.236
10	H	0.177
11	H	0.177
12	H	0.230
13	H	0.230
14	H	0.231
15	H	0.231
16	H	0.203
17	H	0.203

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

	x	y	z	Total
	0.615	2.568	0.000	2.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.526	0.424	0.000
y	0.424	-41.080	0.000
z	0.000	0.000	-37.288

Traceless
	x	y	z
x	2.658	0.424	0.000
y	0.424	-4.173	0.000
z	0.000	0.000	1.515

Polar
3z²-r²	3.030
x²-y²	4.554
xy	0.424
xz	0.000
yz	0.000

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

	x	y	z
x	7.386	-0.243	0.000
y	-0.243	6.994	0.000
z	0.000	0.000	8.900

<r²> (average value of r²) Å²

<r²>	209.708
(<r²>)^1/2	14.481

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)