CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-287.620750
Energy at 298.15K	-287.633858
HF Energy	-287.029223
Nuclear repulsion energy	257.002942

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3394	3276	6.65
2	A	3157	3048	59.74
3	A	3133	3024	47.99
4	A	3090	2982	40.77
5	A	3033	2928	1.74
6	A	2932	2830	158.27
7	A	1548	1494	13.45
8	A	1524	1471	12.08
9	A	1520	1468	8.16
10	A	1459	1408	7.01
11	A	1436	1386	7.45
12	A	1375	1327	30.31
13	A	1299	1254	7.33
14	A	1203	1161	1.41
15	A	1167	1126	7.22
16	A	1065	1028	4.53
17	A	909	877	7.85
18	A	849	819	5.37
19	A	704	680	12.27
20	A	447	432	4.15
21	A	412	397	0.17
22	A	205	198	1.99
23	A	191	185	1.65
24	A	97	94	0.64
25	A	3157	3047	0.17
26	A	3133	3024	19.50
27	A	3079	2972	0.35
28	A	3033	2928	67.37
29	A	2924	2823	3.72
30	A	1547	1494	2.42
31	A	1523	1470	0.20
32	A	1510	1458	2.69
33	A	1455	1405	13.78
34	A	1399	1351	22.17
35	A	1302	1257	1.17
36	A	1199	1157	0.10
37	A	1110	1072	0.00
38	A	1078	1041	22.93
39	A	949	916	0.01
40	A	831	802	0.61
41	A	518	500	10.46
42	A	366	354	130.09
43	A	326	314	11.39
44	A	230	222	0.07
45	A	111	108	0.21

Unscaled Zero Point Vibrational Energy (zpe) 33464.9 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 32303.7 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/SDD

A	B	C
0.23860	0.06441	0.05623

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.249	0.000
O2	-1.389	-0.341	0.000
H3	-1.289	-1.339	0.000
C4	0.009	0.360	2.517
C5	0.009	0.360	-2.517
C6	0.694	-0.221	1.255
C7	0.694	-0.221	-1.255
H8	-1.028	-0.004	2.604
H9	-1.028	-0.004	-2.604
H10	0.723	-1.338	-1.293
H11	0.723	-1.338	1.293
H12	1.733	0.148	-1.179
H13	1.733	0.148	1.179
H14	-0.013	1.460	2.451
H15	-0.013	1.460	-2.451
H16	0.570	0.066	3.423
H17	0.570	0.066	-3.423

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.5089	2.0452	2.5197	2.5197	1.5090	1.5090	2.8112	2.8112	2.1717	2.1717	2.0983	2.0983	2.7335	2.7335	3.4750	3.4750
O2	1.5089		1.0024	2.9631	2.9631	2.4341	2.4341	2.6509	2.6509	2.6696	2.6696	3.3725	3.3725	3.3381	3.3381	3.9647	3.9647
H3	2.0452	1.0024		3.3022	3.3022	2.5989	2.5989	2.9382	2.9382	2.3919	2.3919	3.5681	3.5681	3.9328	3.9328	4.1406	4.1406
C4	2.5197	2.9631	3.3022		5.0344	1.5493	3.8776	1.1015	5.2380	4.2326	2.2118	4.0839	2.1934	1.1028	5.0882	1.1055	5.9740
C5	2.5197	2.9631	3.3022	5.0344		3.8776	1.5493	5.2380	1.1015	2.2118	4.2326	2.1934	4.0839	5.0882	1.1028	5.9740	1.1055
C6	1.5090	2.4341	2.5989	1.5493	3.8776		2.5098	2.1979	4.2313	2.7826	1.1183	2.6718	1.1057	2.1809	4.1300	2.1906	4.6883
C7	1.5090	2.4341	2.5989	3.8776	1.5493	2.5098		4.2313	2.1979	1.1183	2.7826	1.1057	2.6718	4.1300	2.1809	4.6883	2.1906
H8	2.8112	2.6509	2.9382	1.1015	5.2380	2.1979	4.2313		5.2088	4.4764	2.5620	4.6857	3.1108	1.7880	5.3596	1.7963	6.2359
H9	2.8112	2.6509	2.9382	5.2380	1.1015	4.2313	2.1979	5.2088		2.5620	4.4764	3.1108	4.6857	5.3596	1.7880	6.2359	1.7963
H10	2.1717	2.6696	2.3919	4.2326	2.2118	2.7826	1.1183	4.4764	2.5620		2.5868	1.8006	3.0561	4.7320	3.1167	4.9234	2.5554
H11	2.1717	2.6696	2.3919	2.2118	4.2326	1.1183	2.7826	2.5620	4.4764	2.5868		3.0561	1.8006	3.1167	4.7320	2.5554	4.9234
H12	2.0983	3.3725	3.5681	4.0839	2.1934	2.6718	1.1057	4.6857	3.1108	1.8006	3.0561		2.3572	4.2358	2.5277	4.7471	2.5293
H13	2.0983	3.3725	3.5681	2.1934	4.0839	1.1057	2.6718	3.1108	4.6857	3.0561	1.8006	2.3572		2.5277	4.2358	2.5293	4.7471
H14	2.7335	3.3381	3.9328	1.1028	5.0882	2.1809	4.1300	1.7880	5.3596	4.7320	3.1167	4.2358	2.5277		4.9011	1.7975	6.0650
H15	2.7335	3.3381	3.9328	5.0882	1.1028	4.1300	2.1809	5.3596	1.7880	3.1167	4.7320	2.5277	4.2358	4.9011		6.0650	1.7975
H16	3.4750	3.9647	4.1406	1.1055	5.9740	2.1906	4.6883	1.7963	6.2359	4.9234	2.5554	4.7471	2.5293	1.7975	6.0650		6.8461
H17	3.4750	3.9647	4.1406	5.9740	1.1055	4.6883	2.1906	6.2359	1.7963	2.5554	4.9234	2.5293	4.7471	6.0650	1.7975	6.8461

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.324	N1	C6	C4	110.944
N1	C6	H11	110.619	N1	C6	H13	105.709
N1	C7	C5	110.944	N1	C7	H10	110.619
N1	C7	H12	105.709	O2	N1	C6	107.522
O2	N1	C7	107.522	C4	C6	H11	110.988
C4	C6	H13	110.291	C5	C7	H10	110.988
C5	C7	H12	110.291	C6	N1	C7	112.528
C6	C4	H8	110.892	C6	C4	H14	109.487
C6	C4	H16	110.079	C7	C5	H9	110.892
C7	C5	H15	109.487	C7	C5	H17	110.079
H8	C4	H14	108.414	H8	C4	H16	108.957
H9	C5	H15	108.414	H9	C5	H17	108.957
H10	C7	H12	108.123	H11	C6	H13	108.123
H14	C4	H16	108.969	H15	C5	H17	108.969

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)