CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-289.086528
Energy at 298.15K	-289.099819
HF Energy	-289.086528
Nuclear repulsion energy	263.472976

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3429	5.48
2	A'	3120	3021	46.20
3	A'	3102	3004	42.76
4	A'	3057	2961	35.48
5	A'	3037	2941	3.96
6	A'	2893	2801	158.68
7	A'	1522	1474	7.11
8	A'	1497	1450	5.86
9	A'	1492	1445	12.47
10	A'	1426	1381	18.50
11	A'	1407	1362	36.64
12	A'	1392	1348	5.94
13	A'	1298	1257	4.08
14	A'	1178	1141	0.58
15	A'	1161	1125	12.04
16	A'	1061	1028	3.43
17	A'	930	901	13.52
18	A'	818	792	1.83
19	A'	761	737	19.78
20	A'	437	423	3.59
21	A'	413	399	0.30
22	A'	208	201	0.17
23	A'	203	196	2.14
24	A'	110	106	0.26
25	A"	3119	3020	0.01
26	A"	3102	3004	14.23
27	A"	3046	2949	0.04
28	A"	3036	2940	53.29
29	A"	2882	2790	5.51
30	A"	1520	1472	0.82
31	A"	1496	1448	0.55
32	A"	1481	1434	1.43
33	A"	1411	1366	10.13
34	A"	1368	1325	34.40
35	A"	1298	1256	1.31
36	A"	1197	1159	1.98
37	A"	1091	1056	1.46
38	A"	1063	1029	25.54
39	A"	947	917	0.04
40	A"	797	772	0.07
41	A"	532	515	24.03
42	A"	389	377	91.07
43	A"	330	320	0.99
44	A"	238	230	0.02
45	A"	139	135	0.00

Unscaled Zero Point Vibrational Energy (zpe) 33270.8 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 32216.1 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 TPSSh/cc-pVTZ

A	B	C
0.25429	0.06719	0.05894

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.134	-0.154	0.000
O2	1.142	-0.772	0.000
H3	1.805	-0.055	0.000
C4	-0.285	-0.233	2.466
C5	-0.285	-0.233	-2.466
C6	-0.285	0.638	1.216
C7	-0.285	0.638	-1.216
H8	0.657	-0.772	2.564
H9	0.657	-0.772	-2.564
H10	0.513	1.403	-1.283
H11	0.513	1.403	1.283
H12	-1.235	1.171	-1.130
H13	-1.235	1.171	1.130
H14	-1.093	-0.964	2.415
H15	-1.093	-0.964	-2.415
H16	-0.426	0.385	3.356
H17	-0.426	0.385	-3.356

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4183	1.9414	2.4721	2.4721	1.4589	1.4589	2.7534	2.7534	2.1185	2.1185	2.0598	2.0598	2.7218	2.7218	3.4114	3.4114
O2	1.4183		0.9762	2.8998	2.8998	2.3458	2.3458	2.6091	2.6091	2.6024	2.6024	3.2714	3.2714	3.2964	3.2964	3.8806	3.8806
H3	1.9414	0.9762		3.2371	3.2371	2.5147	2.5147	2.8987	2.8987	2.3323	2.3323	3.4667	3.4667	3.8802	3.8802	4.0533	4.0533
C4	2.4721	2.8998	3.2371		4.9325	1.5234	3.7840	1.0898	5.1457	4.1674	2.1707	3.9756	2.1584	1.0912	5.0016	1.0923	5.8566
C5	2.4721	2.8998	3.2371	4.9325		3.7840	1.5234	5.1457	1.0898	2.1707	4.1674	2.1584	3.9756	5.0016	1.0912	5.8566	1.0923
C6	1.4589	2.3458	2.5147	1.5234	3.7840		2.4324	2.1658	4.1427	2.7325	1.1071	2.5868	1.0930	2.1579	4.0504	2.1593	4.5813
C7	1.4589	2.3458	2.5147	3.7840	1.5234	2.4324		4.1427	2.1658	1.1071	2.7325	1.0930	2.5868	4.0504	2.1579	4.5813	2.1593
H8	2.7534	2.6091	2.8987	1.0898	5.1457	2.1658	4.1427		5.1274	4.4211	2.5280	4.5823	3.0677	1.7674	5.2811	1.7717	6.1281
H9	2.7534	2.6091	2.8987	5.1457	1.0898	4.1427	2.1658	5.1274		2.5280	4.4211	3.0677	4.5823	5.2811	1.7674	6.1281	1.7717
H10	2.1185	2.6024	2.3323	4.1674	2.1707	2.7325	1.1071	4.4211	2.5280		2.5657	1.7698	2.9884	4.6750	3.0761	4.8410	2.4929
H11	2.1185	2.6024	2.3323	2.1707	4.1674	1.1071	2.7325	2.5280	4.4211	2.5657		2.9884	1.7698	3.0761	4.6750	2.4929	4.8410
H12	2.0598	3.2714	3.4667	3.9756	2.1584	2.5868	1.0930	4.5823	3.0677	1.7698	2.9884		2.2599	4.1405	2.4956	4.6255	2.4955
H13	2.0598	3.2714	3.4667	2.1584	3.9756	1.0930	2.5868	3.0677	4.5823	2.9884	1.7698	2.2599		2.4956	4.1405	2.4955	4.6255
H14	2.7218	3.2964	3.8802	1.0912	5.0016	2.1579	4.0504	1.7674	5.2811	4.6750	3.0761	4.1405	2.4956		4.8303	1.7749	5.9641
H15	2.7218	3.2964	3.8802	5.0016	1.0912	4.0504	2.1579	5.2811	1.7674	3.0761	4.6750	2.4956	4.1405	4.8303		5.9641	1.7749
H16	3.4114	3.8806	4.0533	1.0923	5.8566	2.1593	4.5813	1.7717	6.1281	4.8410	2.4929	4.6255	2.4955	1.7749	5.9641		6.7119
H17	3.4114	3.8806	4.0533	5.8566	1.0923	4.5813	2.1593	6.1281	1.7717	2.4929	4.8410	2.4955	4.6255	5.9641	1.7749	6.7119

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.889	N1	C6	C4	111.955
N1	C6	H11	110.553	N1	C6	H13	106.759
N1	C7	C5	111.955	N1	C7	H10	110.553
N1	C7	H12	106.759	O2	N1	C6	109.221
O2	N1	C7	109.221	C4	C6	H11	110.217
C4	C6	H13	110.081	C5	C7	H10	110.217
C5	C7	H12	110.081	C6	N1	C7	112.940
C6	C4	H8	110.855	C6	C4	H14	110.150
C6	C4	H16	110.187	C7	C5	H9	110.855
C7	C5	H15	110.150	C7	C5	H17	110.187
H8	C4	H14	108.264	H8	C4	H16	108.571
H9	C5	H15	108.264	H9	C5	H17	108.571
H10	C7	H12	107.106	H11	C6	H13	107.106
H14	C4	H16	108.755	H15	C5	H17	108.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.083
2	O	-0.301
3	H	0.189
4	C	-0.204
5	C	-0.204
6	C	0.008
7	C	0.008
8	H	0.083
9	H	0.083
10	H	0.016
11	H	0.016
12	H	0.054
13	H	0.054
14	H	0.076
15	H	0.076
16	H	0.065
17	H	0.065

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.087	2.185	0.000	2.187
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.064	-0.113	0.000
y	-0.113	8.869	0.000
z	0.000	0.000	11.360

<r²> (average value of r²) Å²

<r²>	211.549
(<r²>)^1/2	14.545

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)