CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-288.214856
Energy at 298.15K	-288.228427
HF Energy	-287.173030
Nuclear repulsion energy	264.844000

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3397	3.59
2	A	3206	3036	30.91
3	A	3183	3015	29.35
4	A	3139	2973	30.83
5	A	3095	2932	2.46
6	A	2966	2809	147.42
7	A	1552	1470	18.43
8	A	1531	1450	1.39
9	A	1524	1443	26.23
10	A	1469	1391	51.54
11	A	1455	1378	18.81
12	A	1424	1348	0.53
13	A	1338	1267	3.78
14	A	1219	1154	0.21
15	A	1194	1131	13.76
16	A	1119	1060	2.88
17	A	980	928	13.12
18	A	845	801	2.03
19	A	804	762	18.03
20	A	489	463	4.59
21	A	439	416	0.07
22	A	224	212	0.43
23	A	210	199	1.89
24	A	114	108	0.49
25	A	3205	3035	0.13
26	A	3183	3015	12.39
27	A	3127	2962	0.31
28	A	3095	2931	39.81
29	A	2956	2800	3.59
30	A	1549	1467	1.00
31	A	1524	1444	1.22
32	A	1519	1438	2.02
33	A	1445	1368	29.96
34	A	1411	1336	14.86
35	A	1328	1258	1.11
36	A	1234	1169	2.10
37	A	1127	1068	3.30
38	A	1103	1045	19.25
39	A	981	929	0.34
40	A	823	779	0.01
41	A	571	541	35.11
42	A	433	411	110.69
43	A	353	334	3.02
44	A	260	246	0.08
45	A	132	125	0.21

Unscaled Zero Point Vibrational Energy (zpe) 34231.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 32420.6 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/6-311G*

A	B	C
0.26004	0.06796	0.05961

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.246	0.000
O2	-1.333	-0.242	0.000
H3	-1.265	-1.215	0.000
C4	0.017	0.334	2.458
C5	0.017	0.334	-2.458
C6	0.657	-0.241	1.207
C7	0.657	-0.241	-1.207
H8	-1.025	0.029	2.535
H9	-1.025	0.029	-2.535
H10	0.636	-1.349	-1.234
H11	0.636	-1.349	1.234
H12	1.706	0.062	-1.142
H13	1.706	0.062	1.142
H14	0.052	1.424	2.421
H15	0.052	1.424	-2.421
H16	0.549	-0.005	3.350
H17	0.549	-0.005	-3.350

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4190	1.9325	2.4593	2.4593	1.4579	1.4579	2.7435	2.7435	2.1144	2.1144	2.0607	2.0607	2.6930	2.6930	3.4039	3.4039
O2	1.4190		0.9751	2.8625	2.8625	2.3270	2.3270	2.5683	2.5683	2.5738	2.5738	3.2600	3.2600	3.2487	3.2487	3.8494	3.8494
H3	1.9325	0.9751		3.1757	3.1757	2.4699	2.4699	2.8343	2.8343	2.2711	2.2711	3.4297	3.4297	3.8159	3.8159	3.9971	3.9971
C4	2.4593	2.8625	3.1757		4.9153	1.5182	3.7643	1.0892	5.1099	4.1044	2.1707	3.9849	2.1581	1.0911	4.9989	1.0927	5.8418
C5	2.4593	2.8625	3.1757	4.9153		3.7643	1.5182	5.1099	1.0892	2.1707	4.1044	2.1581	3.9849	4.9989	1.0911	5.8418	1.0927
C6	1.4579	2.3270	2.4699	1.5182	3.7643		2.4139	2.1607	4.1120	2.6808	1.1080	2.5899	1.0938	2.1479	4.0374	2.1587	4.5643
C7	1.4579	2.3270	2.4699	3.7643	1.5182	2.4139		4.1120	2.1607	1.1080	2.6808	1.0938	2.5899	4.0374	2.1479	4.5643	2.1587
H8	2.7435	2.5683	2.8343	1.0892	5.1099	2.1607	4.1120		5.0708	4.3441	2.5204	4.5805	3.0665	1.7663	5.2604	1.7728	6.0924
H9	2.7435	2.5683	2.8343	5.1099	1.0892	4.1120	2.1607	5.0708		2.5204	4.3441	3.0665	4.5805	5.2604	1.7663	6.0924	1.7728
H10	2.1144	2.5738	2.2711	4.1044	2.1707	2.6808	1.1080	4.3441	2.5204		2.4687	1.7731	2.9631	4.6250	3.0721	4.7779	2.5077
H11	2.1144	2.5738	2.2711	2.1707	4.1044	1.1080	2.6808	2.5204	4.3441	2.4687		2.9631	1.7731	3.0721	4.6250	2.5077	4.7779
H12	2.0607	3.2600	3.4297	3.9849	2.1581	2.5899	1.0938	4.5805	3.0665	1.7731	2.9631		2.2831	4.1570	2.4952	4.6387	2.4941
H13	2.0607	3.2600	3.4297	2.1581	3.9849	1.0938	2.5899	3.0665	4.5805	2.9631	1.7731	2.2831		2.4952	4.1570	2.4941	4.6387
H14	2.6930	3.2487	3.8159	1.0911	4.9989	2.1479	4.0374	1.7663	5.2604	4.6250	3.0721	4.1570	2.4952		4.8418	1.7757	5.9660
H15	2.6930	3.2487	3.8159	4.9989	1.0911	4.0374	2.1479	5.2604	1.7663	3.0721	4.6250	2.4952	4.1570	4.8418		5.9660	1.7757
H16	3.4039	3.8494	3.9971	1.0927	5.8418	2.1587	4.5643	1.7728	6.0924	4.7779	2.5077	4.6387	2.4941	1.7757	5.9660		6.7000
H17	3.4039	3.8494	3.9971	5.8418	1.0927	4.5643	2.1587	6.0924	1.7728	2.5077	4.7779	2.4941	4.6387	5.9660	1.7757	6.7000

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.156	N1	C6	C4	111.439
N1	C6	H11	110.237	N1	C6	H13	106.851
N1	C7	C5	111.439	N1	C7	H10	110.237
N1	C7	H12	106.851	O2	N1	C6	107.962
O2	N1	C7	107.962	C4	C6	H11	110.525
C4	C6	H13	110.369	C5	C7	H10	110.525
C5	C7	H12	110.369	C6	N1	C7	111.760
C6	C4	H8	110.858	C6	C4	H14	109.721
C6	C4	H16	110.487	C7	C5	H9	110.858
C7	C5	H15	109.721	C7	C5	H17	110.487
H8	C4	H14	108.220	H8	C4	H16	108.689
H9	C5	H15	108.220	H9	C5	H17	108.689
H10	C7	H12	107.271	H11	C6	H13	107.271
H14	C4	H16	108.806	H15	C5	H17	108.806

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

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

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)