CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-288.885126
Energy at 298.15K	-288.898514
Nuclear repulsion energy	264.440599

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3459	4.69
2	A	3153	3032	32.91
3	A	3138	3017	31.47
4	A	3080	2961	35.75
5	A	3058	2940	4.16
6	A	2904	2792	143.08
7	A	1508	1450	10.06
8	A	1484	1426	3.94
9	A	1478	1421	21.01
10	A	1438	1383	44.58
11	A	1419	1364	6.61
12	A	1385	1331	0.52
13	A	1305	1255	3.21
14	A	1189	1143	2.06
15	A	1166	1121	13.08
16	A	1092	1050	2.09
17	A	969	932	17.37
18	A	823	791	2.55
19	A	789	758	14.54
20	A	454	436	4.02
21	A	425	409	0.16
22	A	209	201	2.16
23	A	204	196	0.17
24	A	109	105	0.31
25	A	3153	3031	0.28
26	A	3138	3017	12.22
27	A	3070	2951	0.05
28	A	3057	2939	39.88
29	A	2892	2780	6.27
30	A	1504	1446	0.24
31	A	1477	1420	1.08
32	A	1469	1412	2.52
33	A	1396	1342	27.06
34	A	1373	1320	23.06
35	A	1298	1248	1.72
36	A	1207	1161	1.72
37	A	1096	1054	4.67
38	A	1075	1034	18.94
39	A	959	922	0.36
40	A	801	770	0.00
41	A	554	532	29.96
42	A	428	411	79.39
43	A	344	331	3.78
44	A	239	230	0.01
45	A	138	133	0.08

Unscaled Zero Point Vibrational Energy (zpe) 33521.2 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 32227.3 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 B3PW91/6-31G(2df,p)

A	B	C
0.25910	0.06756	0.05925

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.226	0.000
O2	-1.342	-0.214	0.000
H3	-1.309	-1.188	0.000
C4	0.030	0.340	2.465
C5	0.030	0.340	-2.465
C6	0.649	-0.254	1.210
C7	0.649	-0.254	-1.210
H8	-1.028	0.076	2.533
H9	-1.028	0.076	-2.533
H10	0.621	-1.363	-1.255
H11	0.621	-1.363	1.255
H12	1.706	0.031	-1.138
H13	1.706	0.031	1.138
H14	0.107	1.431	2.449
H15	0.107	1.431	-2.449
H16	0.541	-0.034	3.357
H17	0.541	-0.034	-3.357

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4127	1.9274	2.4677	2.4677	1.4547	1.4547	2.7376	2.7376	2.1182	2.1182	2.0596	2.0596	2.7307	2.7307	3.4104	3.4104
O2	1.4127		0.9749	2.8750	2.8750	2.3307	2.3307	2.5689	2.5689	2.5982	2.5982	3.2625	3.2625	3.2864	3.2864	3.8536	3.8536
H3	1.9274	0.9749		3.1943	3.1943	2.4845	2.4845	2.8449	2.8449	2.3088	2.3088	3.4450	3.4450	3.8547	3.8547	4.0031	4.0031
C4	2.4677	2.8750	3.1943		4.9299	1.5200	3.7737	1.0922	5.1154	4.1334	2.1712	3.9852	2.1598	1.0936	5.0337	1.0942	5.8564
C5	2.4677	2.8750	3.1943	4.9299		3.7737	1.5200	5.1154	1.0922	2.1712	4.1334	2.1598	3.9852	5.0337	1.0936	5.8564	1.0942
C6	1.4547	2.3307	2.4845	1.5200	3.7737		2.4200	2.1613	4.1147	2.7031	1.1108	2.5900	1.0962	2.1597	4.0639	2.1610	4.5737
C7	1.4547	2.3307	2.4845	3.7737	1.5200	2.4200		4.1147	2.1613	1.1108	2.7031	1.0962	2.5900	4.0639	2.1597	4.5737	2.1610
H8	2.7376	2.5689	2.8449	1.0922	5.1154	2.1613	4.1147		5.0660	4.3745	2.5345	4.5767	3.0691	1.7690	5.2856	1.7756	6.0964
H9	2.7376	2.5689	2.8449	5.1154	1.0922	4.1147	2.1613	5.0660		2.5345	4.3745	3.0691	4.5767	5.2856	1.7690	6.0964	1.7756
H10	2.1182	2.5982	2.3088	4.1334	2.1712	2.7031	1.1108	4.3745	2.5345		2.5095	1.7698	2.9736	4.6673	3.0813	4.8002	2.4884
H11	2.1182	2.5982	2.3088	2.1712	4.1334	1.1108	2.7031	2.5345	4.3745	2.5095		2.9736	1.7698	3.0813	4.6673	2.4884	4.8002
H12	2.0596	3.2625	3.4450	3.9852	2.1598	2.5900	1.0962	4.5767	3.0691	1.7698	2.9736		2.2754	4.1685	2.4968	4.6436	2.5072
H13	2.0596	3.2625	3.4450	2.1598	3.9852	1.0962	2.5900	3.0691	4.5767	2.9736	1.7698	2.2754		2.4968	4.1685	2.5072	4.6436
H14	2.7307	3.2864	3.8547	1.0936	5.0337	2.1597	4.0639	1.7690	5.2856	4.6673	3.0813	4.1685	2.4968		4.8971	1.7776	6.0034
H15	2.7307	3.2864	3.8547	5.0337	1.0936	4.0639	2.1597	5.2856	1.7690	3.0813	4.6673	2.4968	4.1685	4.8971		6.0034	1.7776
H16	3.4104	3.8536	4.0031	1.0942	5.8564	2.1610	4.5737	1.7756	6.0964	4.8002	2.4884	4.6436	2.5072	1.7776	6.0034		6.7142
H17	3.4104	3.8536	4.0031	5.8564	1.0942	4.5737	2.1610	6.0964	1.7756	2.4884	4.8002	2.5072	4.6436	6.0034	1.7776	6.7142

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.200	N1	C6	C4	112.090
N1	C6	H11	110.597	N1	C6	H13	106.839
N1	C7	C5	112.090	N1	C7	H10	110.597
N1	C7	H12	106.839	O2	N1	C6	108.741
O2	N1	C7	108.741	C4	C6	H11	110.264
C4	C6	H13	110.233	C5	C7	H10	110.264
C5	C7	H12	110.233	C6	N1	C7	112.566
C6	C4	H8	110.591	C6	C4	H14	110.385
C6	C4	H16	110.451	C7	C5	H9	110.591
C7	C5	H15	110.385	C7	C5	H17	110.451
H8	C4	H14	108.056	H8	C4	H16	108.605
H9	C5	H15	108.056	H9	C5	H17	108.605
H10	C7	H12	106.620	H11	C6	H13	106.620
H14	C4	H16	108.683	H15	C5	H17	108.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	0.010
2	O	-0.438
3	H	0.282
4	C	-0.442
5	C	-0.442
6	C	-0.143
7	C	-0.143
8	H	0.155
9	H	0.155
10	H	0.088
11	H	0.088
12	H	0.132
13	H	0.132
14	H	0.150
15	H	0.150
16	H	0.134
17	H	0.134

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

	x	y	z	Total
	1.304	-1.621	0.000	2.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.047	2.087	0.000
y	2.087	-37.525	0.000
z	0.000	0.000	-37.348

Traceless
	x	y	z
x	-1.610	2.087	0.000
y	2.087	0.672	0.000
z	0.000	0.000	0.938

Polar
3z²-r²	1.876
x²-y²	-1.522
xy	2.087
xz	0.000
yz	0.000

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

	x	y	z
x	8.164	0.148	0.000
y	0.148	7.788	0.000
z	0.000	0.000	10.049

<r²> (average value of r²) Å²

<r²>	209.927
(<r²>)^1/2	14.489

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)