CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-288.902539
Energy at 298.15K	-288.915789
HF Energy	-288.902539
Nuclear repulsion energy	262.776423

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3422	11.71
2	A'	3078	3035	48.26
3	A'	3060	3017	45.24
4	A'	3013	2970	38.26
5	A'	2993	2951	5.69
6	A'	2838	2798	175.75
7	A'	1485	1464	7.54
8	A'	1460	1440	5.66
9	A'	1455	1435	15.19
10	A'	1399	1380	32.51
11	A'	1384	1365	22.79
12	A'	1369	1349	0.31
13	A'	1279	1261	3.67
14	A'	1151	1135	0.90
15	A'	1134	1118	11.30
16	A'	1038	1023	3.87
17	A'	902	889	11.85
18	A'	815	803	1.42
19	A'	732	722	22.53
20	A'	448	442	3.75
21	A'	417	411	0.17
22	A'	211	208	0.66
23	A'	206	203	1.59
24	A'	107	105	0.26
25	A"	3077	3034	0.01
26	A"	3060	3017	14.57
27	A"	3000	2958	0.25
28	A"	2992	2950	56.74
29	A"	2823	2784	8.46
30	A"	1482	1461	0.98
31	A"	1458	1438	0.50
32	A"	1443	1423	1.40
33	A"	1379	1359	11.39
34	A"	1341	1322	33.88
35	A"	1274	1256	1.61
36	A"	1171	1154	2.17
37	A"	1069	1054	0.56
38	A"	1039	1025	27.30
39	A"	929	916	0.02
40	A"	792	781	0.07
41	A"	534	526	21.84
42	A"	387	382	88.92
43	A"	337	332	0.58
44	A"	241	237	0.01
45	A"	133	132	0.02

Unscaled Zero Point Vibrational Energy (zpe) 32700.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 32242.6 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 B97D3/cc-pVTZ

A	B	C
0.25297	0.06682	0.05852

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.159	-0.166	0.000
O2	1.130	-0.805	0.000
H3	1.788	-0.079	0.000
C4	-0.278	-0.215	2.478
C5	-0.278	-0.215	-2.478
C6	-0.278	0.640	1.217
C7	-0.278	0.640	-1.217
H8	0.658	-0.772	2.568
H9	0.658	-0.772	-2.568
H10	0.534	1.396	-1.262
H11	0.534	1.396	1.262
H12	-1.222	1.190	-1.133
H13	-1.222	1.190	1.133
H14	-1.101	-0.935	2.447
H15	-1.101	-0.935	-2.447
H16	-0.395	0.416	3.364
H17	-0.395	0.416	-3.364

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4387	1.9492	2.4810	2.4810	1.4644	1.4644	2.7621	2.7621	2.1249	2.1249	2.0622	2.0622	2.7328	2.7328	3.4223	3.4223
O2	1.4387		0.9801	2.9101	2.9101	2.3561	2.3561	2.6116	2.6116	2.6068	2.6068	3.2858	3.2858	3.3145	3.3145	3.8905	3.8905
H3	1.9492	0.9801		3.2291	3.2291	2.5034	2.5034	2.8905	2.8905	2.3116	2.3116	3.4578	3.4578	3.8823	3.8823	4.0412	4.0412
C4	2.4810	2.9101	3.2291		4.9552	1.5234	3.7923	1.0922	5.1619	4.1527	2.1758	3.9875	2.1625	1.0939	5.0448	1.0948	5.8770
C5	2.4810	2.9101	3.2291	4.9552		3.7923	1.5234	5.1619	1.0922	2.1758	4.1527	2.1625	3.9875	5.0448	1.0939	5.8770	1.0948
C6	1.4644	2.3561	2.5034	1.5234	3.7923		2.4339	2.1665	4.1468	2.7164	1.1108	2.5913	1.0962	2.1613	4.0723	2.1620	4.5881
C7	1.4644	2.3561	2.5034	3.7923	1.5234	2.4339		4.1468	2.1665	1.1108	2.7164	1.0962	2.5913	4.0723	2.1613	4.5881	2.1620
H8	2.7621	2.6116	2.8905	1.0922	5.1619	2.1665	4.1468		5.1364	4.4035	2.5342	4.5911	3.0731	1.7707	5.3174	1.7758	6.1411
H9	2.7621	2.6116	2.8905	5.1619	1.0922	4.1468	2.1665	5.1364		2.5342	4.4035	3.0731	4.5911	5.3174	1.7707	6.1411	1.7758
H10	2.1249	2.6068	2.3116	4.1527	2.1758	2.7164	1.1108	4.4035	2.5342		2.5248	1.7731	2.9770	4.6766	3.0844	4.8197	2.4984
H11	2.1249	2.6068	2.3116	2.1758	4.1527	1.1108	2.7164	2.5342	4.4035	2.5248		2.9770	1.7731	3.0844	4.6766	2.4984	4.8197
H12	2.0622	3.2858	3.4578	3.9875	2.1625	2.5913	1.0962	4.5911	3.0731	1.7731	2.9770		2.2651	4.1647	2.5016	4.6371	2.5025
H13	2.0622	3.2858	3.4578	2.1625	3.9875	1.0962	2.5913	3.0731	4.5911	2.9770	1.7731	2.2651		2.5016	4.1647	2.5025	4.6371
H14	2.7328	3.3145	3.8823	1.0939	5.0448	2.1613	4.0723	1.7707	5.3174	4.6766	3.0844	4.1647	2.5016		4.8944	1.7790	6.0080
H15	2.7328	3.3145	3.8823	5.0448	1.0939	4.0723	2.1613	5.3174	1.7707	3.0844	4.6766	2.5016	4.1647	4.8944		6.0080	1.7790
H16	3.4223	3.8905	4.0412	1.0948	5.8770	2.1620	4.5881	1.7758	6.1411	4.8197	2.4984	4.6371	2.5025	1.7790	6.0080		6.7283
H17	3.4223	3.8905	4.0412	5.8770	1.0948	4.5881	2.1620	6.1411	1.7758	2.4984	4.8197	2.5025	4.6371	6.0080	1.7790	6.7283

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.246	N1	C6	C4	112.707
N1	C6	H11	110.172	N1	C6	H13	106.370
N1	C7	C5	112.707	N1	C7	H10	110.172
N1	C7	H12	106.370	O2	N1	C6	109.015
O2	N1	C7	109.015	C4	C6	H11	110.566
C4	C6	H13	109.973	C5	C7	H10	110.566
C5	C7	H12	109.973	C6	N1	C7	112.616
C6	C4	H8	110.719	C6	C4	H14	110.162
C6	C4	H16	110.496	C7	C5	H9	110.719
C7	C5	H15	110.162	C7	C5	H17	110.496
H8	C4	H14	108.166	H8	C4	H16	108.571
H9	C5	H15	108.166	H9	C5	H17	108.571
H10	C7	H12	106.804	H11	C6	H13	106.804
H14	C4	H16	108.659	H15	C5	H17	108.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.059
2	O	-0.287
3	H	0.180
4	C	-0.244
5	C	-0.244
6	C	-0.010
7	C	-0.010
8	H	0.091
9	H	0.091
10	H	0.021
11	H	0.021
12	H	0.065
13	H	0.065
14	H	0.084
15	H	0.084
16	H	0.076
17	H	0.076

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

	x	y	z	Total
	0.070	2.096	0.000	2.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.366	0.694	0.000
y	0.694	-41.460	0.000
z	0.000	0.000	-38.272

Traceless
	x	y	z
x	2.500	0.694	0.000
y	0.694	-3.641	0.000
z	0.000	0.000	1.141

Polar
3z²-r²	2.282
x²-y²	4.094
xy	0.694
xz	0.000
yz	0.000

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

	x	y	z
x	9.319	-0.085	0.000
y	-0.085	9.131	0.000
z	0.000	0.000	11.723

<r²> (average value of r²) Å²

<r²>	212.851
(<r²>)^1/2	14.589

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)