CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-288.192406
Energy at 298.15K	-288.205988
HF Energy	-287.193965
Nuclear repulsion energy	264.548632

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3478	0.91
2	A	3197	3038	30.96
3	A	3178	3020	28.90
4	A	3130	2974	30.77
5	A	3089	2935	2.66
6	A	2961	2813	141.16
7	A	1534	1458	12.01
8	A	1512	1436	1.23
9	A	1505	1430	20.20
10	A	1451	1379	31.80
11	A	1434	1362	36.38
12	A	1404	1334	0.18
13	A	1321	1255	2.81
14	A	1209	1149	0.65
15	A	1188	1129	11.72
16	A	1112	1056	2.84
17	A	971	922	10.98
18	A	844	802	1.17
19	A	800	760	18.04
20	A	482	458	4.06
21	A	435	413	0.09
22	A	224	213	0.11
23	A	210	200	1.96
24	A	115	109	0.41
25	A	3197	3037	0.15
26	A	3178	3020	12.36
27	A	3119	2964	0.30
28	A	3088	2934	39.27
29	A	2951	2804	3.26
30	A	1531	1455	0.53
31	A	1506	1431	0.80
32	A	1498	1424	1.69
33	A	1427	1356	29.61
34	A	1397	1327	15.54
35	A	1316	1250	0.81
36	A	1227	1166	1.76
37	A	1118	1063	2.80
38	A	1095	1040	16.59
39	A	975	926	0.17
40	A	823	782	0.02
41	A	570	542	39.99
42	A	446	424	88.40
43	A	353	335	4.64
44	A	260	247	0.00
45	A	133	126	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34085.2 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 32387.8 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 MP2/6-311G**

A	B	C
0.25936	0.06780	0.05947

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.183	-0.167	0.000
O2	1.076	-0.828	0.000
H3	1.735	-0.111	0.000
C4	-0.261	-0.211	2.462
C5	-0.261	-0.211	-2.462
C6	-0.261	0.650	1.207
C7	-0.261	0.650	-1.207
H8	0.664	-0.784	2.533
H9	0.664	-0.784	-2.533
H10	0.579	1.373	-1.234
H11	0.579	1.373	1.234
H12	-1.190	1.225	-1.139
H13	-1.190	1.225	1.139
H14	-1.098	-0.912	2.426
H15	-1.098	-0.912	-2.426
H16	-0.358	0.416	3.353
H17	-0.358	0.416	-3.353

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4230	1.9188	2.4634	2.4634	1.4596	1.4596	2.7413	2.7413	2.1154	2.1154	2.0610	2.0610	2.6976	2.6976	3.4077	3.4077
O2	1.4230		0.9733	2.8687	2.8687	2.3304	2.3304	2.5664	2.5664	2.5721	2.5721	3.2635	3.2635	3.2590	3.2590	3.8534	3.8534
H3	1.9188	0.9733		3.1704	3.1704	2.4532	2.4532	2.8307	2.8307	2.2496	2.2496	3.4113	3.4113	3.8145	3.8145	3.9875	3.9875
C4	2.4634	2.8687	3.1704		4.9236	1.5215	3.7686	1.0907	5.1118	4.1073	2.1732	3.9863	2.1621	1.0925	5.0084	1.0938	5.8493
C5	2.4634	2.8687	3.1704	4.9236		3.7686	1.5215	5.1118	1.0907	2.1732	4.1073	2.1621	3.9863	5.0084	1.0925	5.8493	1.0938
C6	1.4596	2.3304	2.4532	1.5215	3.7686		2.4144	2.1610	4.1110	2.6806	1.1087	2.5883	1.0950	2.1506	4.0423	2.1607	4.5673
C7	1.4596	2.3304	2.4532	3.7686	1.5215	2.4144		4.1110	2.1610	1.1087	2.6806	1.0950	2.5883	4.0423	2.1506	4.5673	2.1607
H8	2.7413	2.5664	2.8307	1.0907	5.1118	2.1610	4.1110		5.0656	4.3413	2.5198	4.5780	3.0689	1.7704	5.2643	1.7772	6.0933
H9	2.7413	2.5664	2.8307	5.1118	1.0907	4.1110	2.1610	5.0656		2.5198	4.3413	3.0689	4.5780	5.2643	1.7704	6.0933	1.7772
H10	2.1154	2.5721	2.2496	4.1073	2.1732	2.6806	1.1087	4.3413	2.5198		2.4671	1.7780	2.9634	4.6288	3.0750	4.7782	2.5074
H11	2.1154	2.5721	2.2496	2.1732	4.1073	1.1087	2.6806	2.5198	4.3413	2.4671		2.9634	1.7780	3.0750	4.6288	2.5074	4.7782
H12	2.0610	3.2635	3.4113	3.9863	2.1621	2.5883	1.0950	4.5780	3.0689	1.7780	2.9634		2.2781	4.1573	2.4958	4.6395	2.4997
H13	2.0610	3.2635	3.4113	2.1621	3.9863	1.0950	2.5883	3.0689	4.5780	2.9634	1.7780	2.2781		2.4958	4.1573	2.4997	4.6395
H14	2.6976	3.2590	3.8145	1.0925	5.0084	2.1506	4.0423	1.7704	5.2643	4.6288	3.0750	4.1573	2.4958		4.8522	1.7801	5.9756
H15	2.6976	3.2590	3.8145	5.0084	1.0925	4.0423	2.1506	5.2643	1.7704	3.0750	4.6288	2.4958	4.1573	4.8522		5.9756	1.7801
H16	3.4077	3.8534	3.9875	1.0938	5.8493	2.1607	4.5673	1.7772	6.0933	4.7782	2.5074	4.6395	2.4997	1.7801	5.9756		6.7060
H17	3.4077	3.8534	3.9875	5.8493	1.0938	4.5673	2.1607	6.0933	1.7772	2.5074	4.7782	2.4997	4.6395	5.9756	1.7801	6.7060

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	104.847	N1	C6	C4	111.432
N1	C6	H11	110.157	N1	C6	H13	106.692
N1	C7	C5	111.432	N1	C7	H10	110.157
N1	C7	H12	106.692	O2	N1	C6	107.880
O2	N1	C7	107.880	C4	C6	H11	110.455
C4	C6	H13	110.386	C5	C7	H10	110.455
C5	C7	H12	110.386	C6	N1	C7	111.598
C6	C4	H8	110.552	C6	C4	H14	109.630
C6	C4	H16	110.349	C7	C5	H9	110.552
C7	C5	H15	109.630	C7	C5	H17	110.349
H8	C4	H14	108.367	H8	C4	H16	108.885
H9	C5	H15	108.367	H9	C5	H17	108.885
H10	C7	H12	107.580	H11	C6	H13	107.580
H14	C4	H16	109.014	H15	C5	H17	109.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)