CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-287.615244
Energy at 298.15K	-287.628349
HF Energy	-287.028179
Nuclear repulsion energy	256.962182

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3396	3271	6.71
2	A	3158	3042	61.13
3	A	3134	3018	48.83
4	A	3091	2977	41.49
5	A	3034	2922	1.79
6	A	2933	2825	160.43
7	A	1548	1491	13.42
8	A	1524	1468	11.44
9	A	1521	1464	8.64
10	A	1459	1405	7.02
11	A	1436	1383	7.51
12	A	1376	1325	30.39
13	A	1299	1251	7.25
14	A	1203	1159	1.40
15	A	1167	1124	7.27
16	A	1065	1026	4.50
17	A	910	876	7.84
18	A	849	818	5.32
19	A	705	679	12.32
20	A	447	430	4.20
21	A	412	396	0.18
22	A	205	197	2.02
23	A	191	184	1.64
24	A	97	93	0.64
25	A	3157	3041	0.19
26	A	3134	3018	19.85
27	A	3081	2967	0.39
28	A	3034	2922	68.08
29	A	2926	2818	3.83
30	A	1547	1490	2.41
31	A	1523	1467	0.21
32	A	1511	1455	2.70
33	A	1455	1402	13.72
34	A	1400	1348	22.11
35	A	1302	1254	1.20
36	A	1199	1155	0.10
37	A	1111	1070	0.01
38	A	1079	1039	22.91
39	A	949	914	0.02
40	A	832	801	0.61
41	A	519	500	10.50
42	A	367	353	130.46
43	A	326	314	11.22
44	A	230	222	0.07
45	A	111	107	0.21

Unscaled Zero Point Vibrational Energy (zpe) 33475.1 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 32239.9 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/LANL2DZ

A	B	C
0.23846	0.06438	0.05621

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.247	0.000
O2	-1.388	-0.343	0.000
H3	-1.289	-1.340	0.000
C4	0.008	0.361	2.518
C5	0.008	0.361	-2.518
C6	0.694	-0.221	1.255
C7	0.694	-0.221	-1.255
H8	-1.028	-0.004	2.605
H9	-1.028	-0.004	-2.605
H10	0.725	-1.338	-1.296
H11	0.725	-1.338	1.296
H12	1.733	0.149	-1.179
H13	1.733	0.149	1.179
H14	-0.015	1.461	2.449
H15	-0.015	1.461	-2.449
H16	0.570	0.069	3.424
H17	0.570	0.069	-3.424

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.5086	2.0453	2.5201	2.5201	1.5090	1.5090	2.8120	2.8120	2.1719	2.1719	2.0984	2.0984	2.7339	2.7339	3.4755	3.4755
O2	1.5086		1.0023	2.9637	2.9637	2.4346	2.4346	2.6521	2.6521	2.6709	2.6709	3.3727	3.3727	3.3380	3.3380	3.9657	3.9657
H3	2.0453	1.0023		3.3040	3.3040	2.6007	2.6007	2.9400	2.9400	2.3948	2.3948	3.5699	3.5699	3.9339	3.9339	4.1431	4.1431
C4	2.5201	2.9637	3.3040		5.0350	1.5498	3.8787	1.1016	5.2393	4.2356	2.2121	4.0846	2.1937	1.1028	5.0874	1.1056	5.9750
C5	2.5201	2.9637	3.3040	5.0350		3.8787	1.5498	5.2393	1.1016	2.2121	4.2356	2.1937	4.0846	5.0874	1.1028	5.9750	1.1056
C6	1.5090	2.4346	2.6007	1.5498	3.8787		2.5109	2.1985	4.2329	2.7852	1.1183	2.6726	1.1057	2.1814	4.1302	2.1911	4.6898
C7	1.5090	2.4346	2.6007	3.8787	1.5498	2.5109		4.2329	2.1985	1.1183	2.7852	1.1057	2.6726	4.1302	2.1814	4.6898	2.1911
H8	2.8120	2.6521	2.9400	1.1016	5.2393	2.1985	4.2329		5.2109	4.4799	2.5625	4.6868	3.1113	1.7880	5.3595	1.7964	6.2377
H9	2.8120	2.6521	2.9400	5.2393	1.1016	4.2329	2.1985	5.2109		2.5625	4.4799	3.1113	4.6868	5.3595	1.7880	6.2377	1.7964
H10	2.1719	2.6709	2.3948	4.2356	2.2121	2.7852	1.1183	4.4799	2.5625		2.5913	1.8006	3.0581	4.7339	3.1170	4.9271	2.5558
H11	2.1719	2.6709	2.3948	2.2121	4.2356	1.1183	2.7852	2.5625	4.4799	2.5913		3.0581	1.8006	3.1170	4.7339	2.5558	4.9271
H12	2.0984	3.3727	3.5699	4.0846	2.1937	2.6726	1.1057	4.6868	3.1113	1.8006	3.0581		2.3578	4.2358	2.5283	4.7480	2.5296
H13	2.0984	3.3727	3.5699	2.1937	4.0846	1.1057	2.6726	3.1113	4.6868	3.0581	1.8006	2.3578		2.5283	4.2358	2.5296	4.7480
H14	2.7339	3.3380	3.9339	1.1028	5.0874	2.1814	4.1302	1.7880	5.3595	4.7339	3.1170	4.2358	2.5283		4.8988	1.7976	6.0643
H15	2.7339	3.3380	3.9339	5.0874	1.1028	4.1302	2.1814	5.3595	1.7880	3.1170	4.7339	2.5283	4.2358	4.8988		6.0643	1.7976
H16	3.4755	3.9657	4.1431	1.1056	5.9750	2.1911	4.6898	1.7964	6.2377	4.9271	2.5558	4.7480	2.5296	1.7976	6.0643		6.8476
H17	3.4755	3.9657	4.1431	5.9750	1.1056	4.6898	2.1911	6.2377	1.7964	2.5558	4.9271	2.5296	4.7480	6.0643	1.7976	6.8476

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.371	N1	C6	C4	110.949
N1	C6	H11	110.636	N1	C6	H13	105.711
N1	C7	C5	110.949	N1	C7	H10	110.636
N1	C7	H12	105.711	O2	N1	C6	107.569
O2	N1	C7	107.569	C4	C6	H11	110.977
C4	C6	H13	110.284	C5	C7	H10	110.977
C5	C7	H12	110.284	C6	N1	C7	112.612
C6	C4	H8	110.900	C6	C4	H14	109.489
C6	C4	H16	110.083	C7	C5	H9	110.900
C7	C5	H15	109.489	C7	C5	H17	110.083
H8	C4	H14	108.408	H8	C4	H16	108.951
H9	C5	H15	108.408	H9	C5	H17	108.951
H10	C7	H12	108.116	H11	C6	H13	108.116
H14	C4	H16	108.967	H15	C5	H17	108.967

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)