CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-288.906295
Energy at 298.15K	-288.919776
Nuclear repulsion energy	264.828805

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3457	5.49
2	A	3184	3029	33.28
3	A	3169	3015	31.80
4	A	3110	2960	37.31
5	A	3086	2936	3.50
6	A	2934	2792	151.84
7	A	1530	1456	10.64
8	A	1508	1435	2.48
9	A	1500	1427	20.50
10	A	1452	1382	27.08
11	A	1436	1366	28.71
12	A	1403	1335	0.23
13	A	1320	1256	4.17
14	A	1207	1148	2.61
15	A	1181	1124	12.80
16	A	1106	1053	2.01
17	A	983	935	18.69
18	A	834	794	3.13
19	A	802	763	16.52
20	A	464	441	4.58
21	A	431	410	0.11
22	A	212	202	1.49
23	A	211	201	1.01
24	A	111	106	0.38
25	A	3183	3029	0.23
26	A	3169	3015	12.61
27	A	3101	2950	0.22
28	A	3085	2936	40.35
29	A	2923	2781	6.17
30	A	1527	1453	0.29
31	A	1500	1427	1.73
32	A	1494	1421	2.39
33	A	1424	1355	36.58
34	A	1394	1326	17.41
35	A	1314	1250	1.99
36	A	1223	1164	1.50
37	A	1112	1058	3.51
38	A	1092	1039	21.55
39	A	972	925	0.55
40	A	813	774	0.00
41	A	564	536	34.26
42	A	442	420	88.28
43	A	350	333	4.65
44	A	247	235	0.02
45	A	141	135	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33936.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 32290.9 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 mPW1PW91/6-31G**

A	B	C
0.26000	0.06782	0.05949

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.227	0.000
O2	-1.333	-0.241	0.000
H3	-1.280	-1.215	0.000
C4	0.018	0.340	2.459
C5	0.018	0.340	-2.459
C6	0.656	-0.241	1.210
C7	0.656	-0.241	-1.210
H8	-1.033	0.057	2.520
H9	-1.033	0.057	-2.520
H10	0.651	-1.349	-1.254
H11	0.651	-1.349	1.254
H12	1.704	0.066	-1.142
H13	1.704	0.066	1.142
H14	0.074	1.430	2.440
H15	0.074	1.430	-2.440
H16	0.530	-0.022	3.354
H17	0.530	-0.022	-3.354

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4123	1.9280	2.4616	2.4616	1.4538	1.4538	2.7285	2.7285	2.1170	2.1170	2.0582	2.0582	2.7215	2.7215	3.4049	3.4049
O2	1.4123		0.9755	2.8650	2.8650	2.3276	2.3276	2.5546	2.5546	2.5954	2.5954	3.2592	3.2592	3.2748	3.2748	3.8427	3.8427
H3	1.9280	0.9755		3.1856	3.1856	2.4818	2.4818	2.8329	2.8329	2.3064	2.3064	3.4425	3.4425	3.8448	3.8448	3.9934	3.9934
C4	2.4616	2.8650	3.1856		4.9180	1.5173	3.7691	1.0907	5.0963	4.1281	2.1685	3.9860	2.1566	1.0919	5.0193	1.0926	5.8469
C5	2.4616	2.8650	3.1856	4.9180		3.7691	1.5173	5.0963	1.0907	2.1685	4.1281	2.1566	3.9860	5.0193	1.0919	5.8469	1.0926
C6	1.4538	2.3276	2.4818	1.5173	3.7691		2.4205	2.1575	4.1051	2.7024	1.1091	2.5940	1.0948	2.1545	4.0564	2.1587	4.5714
C7	1.4538	2.3276	2.4818	3.7691	1.5173	2.4205		4.1051	2.1575	1.1091	2.7024	1.0948	2.5940	4.0564	2.1545	4.5714	2.1587
H8	2.7285	2.5546	2.8329	1.0907	5.0963	2.1575	4.1051		5.0391	4.3652	2.5322	4.5722	3.0645	1.7661	5.2642	1.7736	6.0787
H9	2.7285	2.5546	2.8329	5.0963	1.0907	4.1051	2.1575	5.0391		2.5322	4.3652	3.0645	4.5722	5.2642	1.7661	6.0787	1.7736
H10	2.1170	2.5954	2.3064	4.1281	2.1685	2.7024	1.1091	4.3652	2.5322		2.5089	1.7676	2.9760	4.6589	3.0758	4.7974	2.4867
H11	2.1170	2.5954	2.3064	2.1685	4.1281	1.1091	2.7024	2.5322	4.3652	2.5089		2.9760	1.7676	3.0758	4.6589	2.4867	4.7974
H12	2.0582	3.2592	3.4425	3.9860	2.1566	2.5940	1.0948	4.5722	3.0645	1.7676	2.9760		2.2849	4.1657	2.4904	4.6484	2.5059
H13	2.0582	3.2592	3.4425	2.1566	3.9860	1.0948	2.5940	3.0645	4.5722	2.9760	1.7676	2.2849		2.4904	4.1657	2.5059	4.6484
H14	2.7215	3.2748	3.8448	1.0919	5.0193	2.1545	4.0564	1.7661	5.2642	4.6589	3.0758	4.1657	2.4904		4.8803	1.7753	5.9909
H15	2.7215	3.2748	3.8448	5.0193	1.0919	4.0564	2.1545	5.2642	1.7661	3.0758	4.6589	2.4904	4.1657	4.8803		5.9909	1.7753
H16	3.4049	3.8427	3.9934	1.0926	5.8469	2.1587	4.5714	1.7736	6.0787	4.7974	2.4867	4.6484	2.5059	1.7753	5.9909		6.7084
H17	3.4049	3.8427	3.9934	5.8469	1.0926	4.5714	2.1587	6.0787	1.7736	2.4867	4.7974	2.5059	4.6484	5.9909	1.7753	6.7084

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.251	N1	C6	C4	111.874
N1	C6	H11	110.665	N1	C6	H13	106.875
N1	C7	C5	111.874	N1	C7	H10	110.665
N1	C7	H12	106.875	O2	N1	C6	108.594
O2	N1	C7	108.594	C4	C6	H11	110.340
C4	C6	H13	110.254	C5	C7	H10	110.340
C5	C7	H12	110.254	C6	N1	C7	112.705
C6	C4	H8	110.570	C6	C4	H14	110.257
C6	C4	H16	110.551	C7	C5	H9	110.570
C7	C5	H15	110.257	C7	C5	H17	110.551
H8	C4	H14	108.026	H8	C4	H16	108.652
H9	C5	H15	108.026	H9	C5	H17	108.652
H10	C7	H12	106.646	H11	C6	H13	106.646
H14	C4	H16	108.715	H15	C5	H17	108.715

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.189
2	O	-0.434
3	H	0.299
4	C	-0.393
5	C	-0.393
6	C	-0.091
7	C	-0.091
8	H	0.151
9	H	0.151
10	H	0.087
11	H	0.087
12	H	0.134
13	H	0.134
14	H	0.147
15	H	0.147
16	H	0.126
17	H	0.126

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

	x	y	z	Total
	1.447	-1.746	0.000	2.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.377	2.125	0.000
y	2.125	-37.637	0.000
z	0.000	0.000	-37.130

Traceless
	x	y	z
x	-1.993	2.125	0.000
y	2.125	0.617	0.000
z	0.000	0.000	1.377

Polar
3z²-r²	2.753
x²-y²	-1.740
xy	2.125
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	209.261
(<r²>)^1/2	14.466

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)