CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-288.033388
Energy at 298.15K	-288.046953
HF Energy	-287.111443
Nuclear repulsion energy	264.014047

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3371	0.79
2	A	3215	3017	32.81
3	A	3194	2998	31.21
4	A	3143	2950	34.84
5	A	3116	2924	1.84
6	A	2992	2809	120.86
7	A	1574	1477	10.79
8	A	1557	1461	1.80
9	A	1547	1452	14.45
10	A	1493	1402	18.98
11	A	1471	1380	46.15
12	A	1445	1356	0.31
13	A	1349	1266	3.92
14	A	1242	1165	0.80
15	A	1213	1138	12.31
16	A	1130	1060	1.83
17	A	998	937	13.32
18	A	856	804	2.67
19	A	812	763	14.83
20	A	484	454	3.97
21	A	440	413	0.07
22	A	224	210	0.55
23	A	212	199	1.88
24	A	111	104	0.51
25	A	3214	3017	0.11
26	A	3194	2997	12.82
27	A	3132	2940	0.07
28	A	3115	2924	36.61
29	A	2983	2800	2.46
30	A	1570	1474	0.29
31	A	1549	1454	3.39
32	A	1545	1450	0.32
33	A	1473	1382	28.68
34	A	1435	1347	17.10
35	A	1338	1256	1.74
36	A	1249	1173	0.59
37	A	1141	1071	3.84
38	A	1119	1050	17.22
39	A	991	930	0.10
40	A	833	782	0.10
41	A	564	530	23.72
42	A	438	411	107.74
43	A	356	334	4.82
44	A	259	243	0.09
45	A	134	126	0.26

Unscaled Zero Point Vibrational Energy (zpe) 34520.0 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 32400.4 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 MP3/6-31G*

A	B	C
0.25820	0.06756	0.05924

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.184	-0.159	0.000
O2	1.074	-0.833	0.000
H3	1.757	-0.128	0.000
C4	-0.260	-0.214	2.464
C5	-0.260	-0.214	-2.464
C6	-0.260	0.653	1.214
C7	-0.260	0.653	-1.214
H8	0.666	-0.787	2.536
H9	0.666	-0.787	-2.536
H10	0.572	1.384	-1.245
H11	0.572	1.384	1.245
H12	-1.190	1.228	-1.150
H13	-1.190	1.228	1.150
H14	-1.096	-0.917	2.427
H15	-1.096	-0.917	-2.427
H16	-0.361	0.408	3.359
H17	-0.361	0.408	-3.359

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4273	1.9417	2.4656	2.4656	1.4624	1.4624	2.7474	2.7474	2.1221	2.1221	2.0641	2.0641	2.7011	2.7011	3.4110	3.4110
O2	1.4273		0.9816	2.8696	2.8696	2.3371	2.3371	2.5692	2.5692	2.5917	2.5917	3.2711	3.2711	3.2567	3.2567	3.8576	3.8576
H3	1.9417	0.9816		3.1856	3.1856	2.4807	2.4807	2.8385	2.8385	2.2895	2.2895	3.4427	3.4427	3.8280	3.8280	4.0070	4.0070
C4	2.4656	2.8696	3.1856		4.9277	1.5214	3.7783	1.0914	5.1172	4.1235	2.1747	4.0007	2.1611	1.0930	5.0113	1.0945	5.8566
C5	2.4656	2.8696	3.1856	4.9277		3.7783	1.5214	5.1172	1.0914	2.1747	4.1235	2.1611	4.0007	5.0113	1.0930	5.8566	1.0945
C6	1.4624	2.3371	2.4807	1.5214	3.7783		2.4273	2.1634	4.1221	2.6969	1.1079	2.6046	1.0955	2.1533	4.0520	2.1615	4.5801
C7	1.4624	2.3371	2.4807	3.7783	1.5214	2.4273		4.1221	2.1634	1.1079	2.6969	1.0955	2.6046	4.0520	2.1533	4.5801	2.1615
H8	2.7474	2.5692	2.8385	1.0914	5.1172	2.1634	4.1221		5.0723	4.3612	2.5271	4.5930	3.0704	1.7699	5.2681	1.7773	6.1018
H9	2.7474	2.5692	2.8385	5.1172	1.0914	4.1221	2.1634	5.0723		2.5271	4.3612	3.0704	4.5930	5.2681	1.7699	6.1018	1.7773
H10	2.1221	2.5917	2.2895	4.1235	2.1747	2.6969	1.1079	4.3612	2.5271		2.4908	1.7719	2.9781	4.6436	3.0778	4.7980	2.5077
H11	2.1221	2.5917	2.2895	2.1747	4.1235	1.1079	2.6969	2.5271	4.3612	2.4908		2.9781	1.7719	3.0778	4.6436	2.5077	4.7980
H12	2.0641	3.2711	3.4427	4.0007	2.1611	2.6046	1.0955	4.5930	3.0704	1.7719	2.9781		2.3004	4.1723	2.4984	4.6575	2.4978
H13	2.0641	3.2711	3.4427	2.1611	4.0007	1.0955	2.6046	3.0704	4.5930	2.9781	1.7719	2.3004		2.4984	4.1723	2.4978	4.6575
H14	2.7011	3.2567	3.8280	1.0930	5.0113	2.1533	4.0520	1.7699	5.2681	4.6436	3.0778	4.1723	2.4984		4.8539	1.7791	5.9810
H15	2.7011	3.2567	3.8280	5.0113	1.0930	4.0520	2.1533	5.2681	1.7699	3.0778	4.6436	2.4984	4.1723	4.8539		5.9810	1.7791
H16	3.4110	3.8576	4.0070	1.0945	5.8566	2.1615	4.5801	1.7773	6.1018	4.7980	2.5077	4.6575	2.4978	1.7791	5.9810		6.7177
H17	3.4110	3.8576	4.0070	5.8566	1.0945	4.5801	2.1615	6.1018	1.7773	2.5077	4.7980	2.4978	4.6575	5.9810	1.7791	6.7177

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.941	N1	C6	C4	111.435
N1	C6	H11	110.551	N1	C6	H13	106.719
N1	C7	C5	111.435	N1	C7	H10	110.551
N1	C7	H12	106.719	O2	N1	C6	107.943
O2	N1	C7	107.943	C4	C6	H11	110.623
C4	C6	H13	110.287	C5	C7	H10	110.623
C5	C7	H12	110.287	C6	N1	C7	112.177
C6	C4	H8	110.710	C6	C4	H14	109.818
C6	C4	H16	110.379	C7	C5	H9	110.710
C7	C5	H15	109.818	C7	C5	H17	110.379
H8	C4	H14	108.240	H8	C4	H16	108.797
H9	C5	H15	108.240	H9	C5	H17	108.797
H10	C7	H12	107.061	H11	C6	H13	107.061
H14	C4	H16	108.843	H15	C5	H17	108.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)