CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-288.395800
Energy at 298.15K	-288.409220
HF Energy	-287.234353
Nuclear repulsion energy	265.015701

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3451	0.71
2	A'	3195	3040	24.07
3	A'	3178	3024	23.12
4	A'	3128	2976	25.93
5	A'	3091	2941	2.34
6	A'	2962	2818	126.39
7	A'	1525	1451	9.75
8	A'	1502	1429	9.36
9	A'	1497	1424	12.65
10	A'	1436	1366	24.89
11	A'	1417	1348	38.98
12	A'	1398	1330	0.26
13	A'	1312	1249	4.50
14	A'	1192	1134	1.23
15	A'	1177	1120	11.31
16	A'	1106	1052	3.20
17	A'	958	911	12.46
18	A'	833	793	2.17
19	A'	788	750	16.29
20	A'	473	450	3.67
21	A'	430	409	0.07
22	A'	213	203	1.27
23	A'	207	197	1.04
24	A'	113	107	0.39
25	A"	3195	3040	0.02
26	A"	3178	3024	9.16
27	A"	3117	2966	0.36
28	A"	3091	2941	37.78
29	A"	2954	2810	2.65
30	A"	1523	1449	0.72
31	A"	1501	1428	0.39
32	A"	1485	1413	1.85
33	A"	1414	1345	18.61
34	A"	1381	1314	21.50
35	A"	1310	1246	0.92
36	A"	1213	1155	3.21
37	A"	1111	1057	4.53
38	A"	1084	1031	15.45
39	A"	968	921	0.15
40	A"	809	770	0.05
41	A"	546	520	19.56
42	A"	394	375	97.71
43	A"	347	330	3.08
44	A"	249	237	0.03
45	A"	133	126	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33878.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 32235.7 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/Def2TZVPP

A	B	C
0.25920	0.06802	0.05963

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.174	-0.178	0.000
O2	1.108	-0.806	0.000
H3	1.749	-0.071	0.000
C4	-0.269	-0.208	2.460
C5	-0.269	-0.208	-2.460
C6	-0.269	0.638	1.202
C7	-0.269	0.638	-1.202
H8	0.653	-0.776	2.540
H9	0.653	-0.776	-2.540
H10	0.553	1.373	-1.226
H11	0.553	1.373	1.226
H12	-1.202	1.197	-1.122
H13	-1.202	1.197	1.122
H14	-1.101	-0.909	2.436
H15	-1.101	-0.909	-2.436
H16	-0.368	0.424	3.341
H17	-0.368	0.424	-3.341

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4281	1.9264	2.4624	2.4624	1.4557	1.4557	2.7372	2.7372	2.1064	2.1064	2.0506	2.0506	2.7071	2.7071	3.4005	3.4005
O2	1.4281		0.9751	2.8825	2.8825	2.3297	2.3297	2.5806	2.5806	2.5610	2.5610	3.2569	3.2569	3.2906	3.2906	3.8542	3.8542
H3	1.9264	0.9751		3.1855	3.1855	2.4541	2.4541	2.8549	2.8549	2.2404	2.2404	3.4024	3.4024	3.8421	3.8421	3.9863	3.9863
C4	2.4624	2.8825	3.1855		4.9207	1.5163	3.7589	1.0857	5.1161	4.0946	2.1681	3.9592	2.1533	1.0875	5.0158	1.0886	5.8367
C5	2.4624	2.8825	3.1855	4.9207		3.7589	1.5163	5.1161	1.0857	2.1681	4.0946	2.1533	3.9592	5.0158	1.0875	5.8367	1.0886
C6	1.4557	2.3297	2.4541	1.5163	3.7589		2.4042	2.1537	4.1050	2.6669	1.1035	2.5656	1.0903	2.1461	4.0397	2.1521	4.5494
C7	1.4557	2.3297	2.4541	3.7589	1.5163	2.4042		4.1050	2.1537	1.1035	2.6669	1.0903	2.5656	4.0397	2.1461	4.5494	2.1521
H8	2.7372	2.5806	2.8549	1.0857	5.1161	2.1537	4.1050		5.0797	4.3370	2.5208	4.5540	3.0567	1.7619	5.2777	1.7671	6.0883
H9	2.7372	2.5806	2.8549	5.1161	1.0857	4.1050	2.1537	5.0797		2.5208	4.3370	3.0567	4.5540	5.2777	1.7619	6.0883	1.7671
H10	2.1064	2.5610	2.2404	4.0946	2.1681	2.6669	1.1035	4.3370	2.5208		2.4519	1.7669	2.9364	4.6209	3.0669	4.7548	2.4947
H11	2.1064	2.5610	2.2404	2.1681	4.0946	1.1035	2.6669	2.5208	4.3370	2.4519		2.9364	1.7669	3.0669	4.6209	2.4947	4.7548
H12	2.0506	3.2569	3.4024	3.9592	2.1533	2.5656	1.0903	4.5540	3.0567	1.7669	2.9364		2.2433	4.1354	2.4842	4.6056	2.4941
H13	2.0506	3.2569	3.4024	2.1533	3.9592	1.0903	2.5656	3.0567	4.5540	2.9364	1.7669	2.2433		2.4842	4.1354	2.4941	4.6056
H14	2.7071	3.2906	3.8421	1.0875	5.0158	2.1461	4.0397	1.7619	5.2777	4.6209	3.0669	4.1354	2.4842		4.8724	1.7696	5.9742
H15	2.7071	3.2906	3.8421	5.0158	1.0875	4.0397	2.1461	5.2777	1.7619	3.0669	4.6209	2.4842	4.1354	4.8724		5.9742	1.7696
H16	3.4005	3.8542	3.9863	1.0886	5.8367	2.1521	4.5494	1.7671	6.0883	4.7548	2.4947	4.6056	2.4941	1.7696	5.9742		6.6825
H17	3.4005	3.8542	3.9863	5.8367	1.0886	4.5494	2.1521	6.0883	1.7671	2.4947	4.7548	2.4941	4.6056	5.9742	1.7696	6.6825

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.001	N1	C6	C4	111.879
N1	C6	H11	110.020	N1	C6	H13	106.409
N1	C7	C5	111.879	N1	C7	H10	110.020
N1	C7	H12	106.409	O2	N1	C6	107.771
O2	N1	C7	107.771	C4	C6	H11	110.719
C4	C6	H13	110.332	C5	C7	H10	110.719
C5	C7	H12	110.332	C6	N1	C7	111.329
C6	C4	H8	110.642	C6	C4	H14	109.925
C6	C4	H16	110.338	C7	C5	H9	110.642
C7	C5	H15	109.925	C7	C5	H17	110.338
H8	C4	H14	108.334	H8	C4	H16	108.725
H9	C5	H15	108.334	H9	C5	H17	108.725
H10	C7	H12	107.294	H11	C6	H13	107.294
H14	C4	H16	108.823	H15	C5	H17	108.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)