CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-54.565323
Energy at 298.15K	-54.578766
HF Energy	-53.672890
Nuclear repulsion energy	151.797583

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3375	2.37
2	A	3197	3046	40.48
3	A	3173	3024	37.06
4	A	3125	2977	39.36
5	A	3078	2933	2.28
6	A	2959	2820	154.81
7	A	1545	1472	13.36
8	A	1525	1453	0.81
9	A	1521	1449	17.33
10	A	1459	1390	11.61
11	A	1421	1354	38.49
12	A	1410	1343	15.20
13	A	1313	1251	3.66
14	A	1202	1145	0.53
15	A	1185	1129	11.72
16	A	1101	1049	3.56
17	A	956	911	10.80
18	A	834	794	1.79
19	A	784	747	18.88
20	A	481	459	3.78
21	A	431	411	0.05
22	A	220	209	0.47
23	A	205	195	1.63
24	A	115	110	0.52
25	A	3196	3045	0.08
26	A	3173	3024	15.05
27	A	3113	2966	0.15
28	A	3077	2932	51.11
29	A	2949	2810	2.70
30	A	1542	1469	0.77
31	A	1522	1450	0.54
32	A	1515	1443	1.95
33	A	1443	1375	22.77
34	A	1400	1334	22.82
35	A	1306	1244	0.90
36	A	1218	1161	1.59
37	A	1113	1060	2.97
38	A	1088	1036	16.86
39	A	965	920	0.05
40	A	810	772	0.02
41	A	549	523	23.56
42	A	414	395	106.79
43	A	344	328	4.20
44	A	253	241	0.16
45	A	128	122	0.25

Unscaled Zero Point Vibrational Energy (zpe) 33950.6 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 32348.1 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/CEP-121G*

A	B	C
0.25643	0.06697	0.05854

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.281	0.000
O2	-1.337	-0.279	0.000
H3	-1.209	-1.258	0.000
C4	-0.005	0.327	2.480
C5	-0.005	0.327	-2.480
C6	0.680	-0.198	1.216
C7	0.680	-0.198	-1.216
H8	-1.024	-0.057	2.560
H9	-1.024	-0.057	-2.560
H10	0.721	-1.307	-1.225
H11	0.721	-1.307	1.225
H12	1.710	0.174	-1.157
H13	1.710	0.174	1.157
H14	-0.049	1.419	2.447
H15	-0.049	1.419	-2.447
H16	0.559	0.019	3.367
H17	0.559	0.019	-3.367

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4494	1.9573	2.4807	2.4807	1.4727	1.4727	2.7779	2.7779	2.1311	2.1311	2.0673	2.0673	2.6990	2.6990	3.4236	3.4236
O2	1.4494		0.9876	2.8796	2.8796	2.3558	2.3558	2.5885	2.5885	2.6058	2.6058	3.2902	3.2902	3.2451	3.2451	3.8760	3.8760
H3	1.9573	0.9876		3.1802	3.1802	2.4837	2.4837	2.8338	2.8338	2.2861	2.2861	3.4510	3.4510	3.8083	3.8083	4.0123	4.0123
C4	2.4807	2.8796	3.1802		4.9606	1.5308	3.7952	1.0919	5.1566	4.1139	2.1847	4.0244	2.1713	1.0939	5.0469	1.0956	5.8829
C5	2.4807	2.8796	3.1802	4.9606		3.7952	1.5308	5.1566	1.0919	2.1847	4.1139	2.1713	4.0244	5.0469	1.0939	5.8829	1.0956
C6	1.4727	2.3558	2.4837	1.5308	3.7952		2.4313	2.1748	4.1446	2.6810	1.1101	2.6134	1.0968	2.1589	4.0692	2.1660	4.5897
C7	1.4727	2.3558	2.4837	3.7952	1.5308	2.4313		4.1446	2.1748	1.1101	2.6810	1.0968	2.6134	4.0692	2.1589	4.5897	2.1660
H8	2.7779	2.5885	2.8338	1.0919	5.1566	2.1748	4.1446		5.1200	4.3511	2.5278	4.6201	3.0815	1.7733	5.3103	1.7791	6.1357
H9	2.7779	2.5885	2.8338	5.1566	1.0919	4.1446	2.1748	5.1200		2.5278	4.3511	3.0815	4.6201	5.3103	1.7733	6.1357	1.7791
H10	2.1311	2.6058	2.2861	4.1139	2.1847	2.6810	1.1101	4.3511	2.5278		2.4497	1.7822	2.9742	4.6374	3.0852	4.7826	2.5250
H11	2.1311	2.6058	2.2861	2.1847	4.1139	1.1101	2.6810	2.5278	4.3511	2.4497		2.9742	1.7822	3.0852	4.6374	2.5250	4.7826
H12	2.0673	3.2902	3.4510	4.0244	2.1713	2.6134	1.0968	4.6201	3.0815	1.7822	2.9742		2.3144	4.1989	2.5110	4.6712	2.4965
H13	2.0673	3.2902	3.4510	2.1713	4.0244	1.0968	2.6134	3.0815	4.6201	2.9742	1.7822	2.3144		2.5110	4.1989	2.4965	4.6712
H14	2.6990	3.2451	3.8083	1.0939	5.0469	2.1589	4.0692	1.7733	5.3103	4.6374	3.0852	4.1989	2.5110		4.8935	1.7826	6.0112
H15	2.6990	3.2451	3.8083	5.0469	1.0939	4.0692	2.1589	5.3103	1.7733	3.0852	4.6374	2.5110	4.1989	4.8935		6.0112	1.7826
H16	3.4236	3.8760	4.0123	1.0956	5.8829	2.1660	4.5897	1.7791	6.1357	4.7826	2.5250	4.6712	2.4965	1.7826	6.0112		6.7348
H17	3.4236	3.8760	4.0123	5.8829	1.0956	4.5897	2.1660	6.1357	1.7791	2.5250	4.7826	2.4965	4.6712	6.0112	1.7826	6.7348

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.297	N1	C6	C4	111.356
N1	C6	H11	110.419	N1	C6	H13	106.213
N1	C7	C5	111.356	N1	C7	H10	110.419
N1	C7	H12	106.213	O2	N1	C6	107.453
O2	N1	C7	107.453	C4	C6	H11	110.626
C4	C6	H13	110.359	C5	C7	H10	110.626
C5	C7	H12	110.359	C6	N1	C7	111.272
C6	C4	H8	110.929	C6	C4	H14	109.554
C6	C4	H16	110.016	C7	C5	H9	110.929
C7	C5	H15	109.554	C7	C5	H17	110.016
H8	C4	H14	108.446	H8	C4	H16	108.845
H9	C5	H15	108.446	H9	C5	H17	108.845
H10	C7	H12	107.715	H11	C6	H13	107.715
H14	C4	H16	109.010	H15	C5	H17	109.010

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)