CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-288.011159
Energy at 298.15K	-288.024728
HF Energy	-287.110757
Nuclear repulsion energy	264.384816

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3310	1.06
2	A	3234	3047	24.90
3	A	3210	3025	25.61
4	A	3150	2968	33.23
5	A	3122	2941	1.60
6	A	2985	2813	124.28
7	A	1576	1484	9.97
8	A	1555	1465	0.35
9	A	1550	1461	16.94
10	A	1484	1398	13.03
11	A	1454	1370	47.38
12	A	1438	1355	4.36
13	A	1341	1264	5.02
14	A	1226	1155	0.22
15	A	1207	1137	12.16
16	A	1122	1057	3.19
17	A	976	919	10.88
18	A	857	807	2.59
19	A	797	751	16.74
20	A	484	456	3.96
21	A	439	414	0.06
22	A	227	214	0.37
23	A	213	201	2.07
24	A	113	107	0.50
25	A	3233	3046	0.09
26	A	3210	3025	10.46
27	A	3139	2958	0.24
28	A	3121	2941	34.07
29	A	2977	2805	3.07
30	A	1573	1482	0.87
31	A	1551	1461	0.93
32	A	1544	1455	2.33
33	A	1467	1382	24.70
34	A	1424	1342	22.14
35	A	1336	1259	1.54
36	A	1242	1170	0.53
37	A	1138	1073	1.60
38	A	1113	1049	21.13
39	A	991	933	0.14
40	A	834	785	0.02
41	A	561	529	24.50
42	A	439	413	103.05
43	A	356	335	4.82
44	A	264	249	0.05
45	A	138	130	0.24

Unscaled Zero Point Vibrational Energy (zpe) 34461.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 32469.6 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=FULL/6-31G*

A	B	C
0.25862	0.06796	0.05952

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.251	0.000
O2	-1.327	-0.294	0.000
H3	-1.207	-1.274	0.000
C4	-0.002	0.331	2.457
C5	-0.002	0.331	-2.457
C6	0.670	-0.214	1.211
C7	0.670	-0.214	-1.211
H8	-1.033	-0.016	2.519
H9	-1.033	-0.016	-2.519
H10	0.702	-1.321	-1.235
H11	0.702	-1.321	1.235
H12	1.706	0.137	-1.150
H13	1.706	0.137	1.150
H14	-0.009	1.422	2.425
H15	-0.009	1.422	-2.425
H16	0.535	0.007	3.353
H17	0.535	0.007	-3.353

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4347	1.9449	2.4580	2.4580	1.4598	1.4598	2.7358	2.7358	2.1195	2.1195	2.0602	2.0602	2.6931	2.6931	3.4039	3.4039
O2	1.4347		0.9874	2.8604	2.8604	2.3368	2.3368	2.5513	2.5513	2.5883	2.5883	3.2718	3.2718	3.2504	3.2504	3.8467	3.8467
H3	1.9449	0.9874		3.1722	3.1722	2.4721	2.4721	2.8210	2.8210	2.2740	2.2740	3.4343	3.4343	3.8193	3.8193	3.9891	3.9891
C4	2.4580	2.8604	3.1722		4.9133	1.5170	3.7679	1.0900	5.0933	4.1056	2.1722	3.9949	2.1589	1.0917	5.0024	1.0935	5.8431
C5	2.4580	2.8604	3.1722	4.9133		3.7679	1.5170	5.0933	1.0900	2.1722	4.1056	2.1589	3.9949	5.0024	1.0917	5.8431	1.0935
C6	1.4598	2.3368	2.4721	1.5170	3.7679		2.4211	2.1570	4.1049	2.6850	1.1083	2.6013	1.0951	2.1479	4.0443	2.1578	4.5706
C7	1.4598	2.3368	2.4721	3.7679	1.5170	2.4211		4.1049	2.1570	1.1083	2.6850	1.0951	2.6013	4.0443	2.1479	4.5706	2.1578
H8	2.7358	2.5513	2.8210	1.0900	5.0933	2.1570	4.1049		5.0381	4.3370	2.5226	4.5809	3.0659	1.7685	5.2502	1.7758	6.0775
H9	2.7358	2.5513	2.8210	5.0933	1.0900	4.1049	2.1570	5.0381		2.5226	4.3370	3.0659	4.5809	5.2502	1.7685	6.0775	1.7758
H10	2.1195	2.5883	2.2740	4.1056	2.1722	2.6850	1.1083	4.3370	2.5226		2.4703	1.7725	2.9702	4.6295	3.0741	4.7792	2.5053
H11	2.1195	2.5883	2.2740	2.1722	4.1056	1.1083	2.6850	2.5226	4.3370	2.4703		2.9702	1.7725	3.0741	4.6295	2.5053	4.7792
H12	2.0602	3.2718	3.4343	3.9949	2.1589	2.6013	1.0951	4.5809	3.0659	1.7725	2.9702		2.2995	4.1678	2.4935	4.6541	2.4983
H13	2.0602	3.2718	3.4343	2.1589	3.9949	1.0951	2.6013	3.0659	4.5809	2.9702	1.7725	2.2995		2.4935	4.1678	2.4983	4.6541
H14	2.6931	3.2504	3.8193	1.0917	5.0024	2.1479	4.0443	1.7685	5.2502	4.6295	3.0741	4.1678	2.4935		4.8504	1.7774	5.9735
H15	2.6931	3.2504	3.8193	5.0024	1.0917	4.0443	2.1479	5.2502	1.7685	3.0741	4.6295	2.4935	4.1678	4.8504		5.9735	1.7774
H16	3.4039	3.8467	3.9891	1.0935	5.8431	2.1578	4.5706	1.7758	6.0775	4.7792	2.5053	4.6541	2.4983	1.7774	5.9735		6.7055
H17	3.4039	3.8467	3.9891	5.8431	1.0935	4.5706	2.1578	6.0775	1.7758	2.5053	4.7792	2.4983	4.6541	5.9735	1.7774	6.7055

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.331	N1	C6	C4	111.306
N1	C6	H11	110.501	N1	C6	H13	106.613
N1	C7	C5	111.306	N1	C7	H10	110.501
N1	C7	H12	106.613	O2	N1	C6	107.667
O2	N1	C7	107.667	C4	C6	H11	110.706
C4	C6	H13	110.441	C5	C7	H10	110.706
C5	C7	H12	110.441	C6	N1	C7	112.044
C6	C4	H8	110.590	C6	C4	H14	109.768
C6	C4	H16	110.448	C7	C5	H9	110.590
C7	C5	H15	109.768	C7	C5	H17	110.448
H8	C4	H14	108.304	H8	C4	H16	108.829
H9	C5	H15	108.304	H9	C5	H17	108.829
H10	C7	H12	107.111	H11	C6	H13	107.111
H14	C4	H16	108.850	H15	C5	H17	108.850

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)