CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-288.924517
Energy at 298.15K	-288.937699
Nuclear repulsion energy	259.605726

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3396	3265	20.70
2	A	3163	3041	68.36
3	A	3142	3020	56.65
4	A	3097	2977	42.22
5	A	3054	2936	2.07
6	A	2925	2811	186.14
7	A	1535	1475	20.17
8	A	1513	1454	2.93
9	A	1503	1445	25.12
10	A	1440	1384	8.42
11	A	1420	1365	12.52
12	A	1381	1327	21.13
13	A	1300	1250	5.12
14	A	1190	1143	0.34
15	A	1160	1115	11.62
16	A	1081	1039	4.30
17	A	932	896	13.98
18	A	840	807	9.88
19	A	726	697	15.13
20	A	441	424	4.89
21	A	415	399	0.27
22	A	204	196	4.16
23	A	194	186	0.01
24	A	102	98	0.50
25	A	3162	3040	0.02
26	A	3142	3020	21.77
27	A	3085	2966	0.18
28	A	3053	2935	66.09
29	A	2911	2798	8.87
30	A	1533	1473	2.47
31	A	1503	1445	2.48
32	A	1501	1442	4.20
33	A	1436	1381	23.76
34	A	1385	1331	20.46
35	A	1301	1250	1.29
36	A	1201	1155	2.05
37	A	1109	1066	0.10
38	A	1087	1045	29.70
39	A	960	923	0.28
40	A	821	789	0.41
41	A	530	510	18.61
42	A	394	379	119.78
43	A	332	319	7.92
44	A	224	215	0.22
45	A	126	122	0.15

Unscaled Zero Point Vibrational Energy (zpe) 33474.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 32175.5 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 B3LYP/LANL2DZ

A	B	C
0.24399	0.06545	0.05724

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.220	0.000
O2	-1.379	-0.304	0.000
H3	-1.330	-1.301	0.000
C4	0.024	0.367	2.495
C5	0.024	0.367	-2.495
C6	0.675	-0.236	1.244
C7	0.675	-0.236	-1.244
H8	-1.029	0.076	2.564
H9	-1.029	0.076	-2.564
H10	0.681	-1.346	-1.306
H11	0.681	-1.346	1.306
H12	1.720	0.093	-1.171
H13	1.720	0.093	1.171
H14	0.070	1.461	2.454
H15	0.070	1.461	-2.454
H16	0.545	0.026	3.400
H17	0.545	0.026	-3.400

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4748	2.0204	2.4998	2.4998	1.4867	1.4867	2.7670	2.7670	2.1503	2.1503	2.0851	2.0851	2.7506	2.7506	3.4490	3.4490
O2	1.4748		0.9987	2.9401	2.9401	2.4018	2.4018	2.6158	2.6158	2.6524	2.6524	3.3366	3.3366	3.3516	3.3516	3.9205	3.9205
H3	2.0204	0.9987		3.2926	3.2926	2.5885	2.5885	2.9261	2.9261	2.3981	2.3981	3.5521	3.5521	3.9508	3.9508	4.1033	4.1033
C4	2.4998	2.9401	3.2926		4.9908	1.5338	3.8430	1.0948	5.1764	4.2214	2.1862	4.0494	2.1691	1.0959	5.0689	1.0981	5.9283
C5	2.4998	2.9401	3.2926	4.9908		3.8430	1.5338	5.1764	1.0948	2.1862	4.2214	2.1691	4.0494	5.0689	1.0959	5.9283	1.0981
C6	1.4867	2.4018	2.5885	1.5338	3.8430		2.4878	2.1780	4.1837	2.7818	1.1124	2.6523	1.0983	2.1697	4.1130	2.1759	4.6533
C7	1.4867	2.4018	2.5885	3.8430	1.5338	2.4878		4.1837	2.1780	1.1124	2.7818	1.0983	2.6523	4.1130	2.1697	4.6533	2.1759
H8	2.7670	2.6158	2.9261	1.0948	5.1764	2.1780	4.1837		5.1289	4.4642	2.5549	4.6384	3.0821	1.7718	5.3207	1.7827	6.1690
H9	2.7670	2.6158	2.9261	5.1764	1.0948	4.1837	2.1780	5.1289		2.5549	4.4642	3.0821	4.6384	5.3207	1.7718	6.1690	1.7827
H10	2.1503	2.6524	2.3981	4.2214	2.1862	2.7818	1.1124	4.4642	2.5549		2.6130	1.7805	3.0482	4.7321	3.0935	4.9046	2.5072
H11	2.1503	2.6524	2.3981	2.1862	4.2214	1.1124	2.7818	2.5549	4.4642	2.6130		3.0482	1.7805	3.0935	4.7321	2.5072	4.9046
H12	2.0851	3.3366	3.5521	4.0494	2.1691	2.6523	1.0983	4.6384	3.0821	1.7805	3.0482		2.3428	4.2115	2.4978	4.7206	2.5205
H13	2.0851	3.3366	3.5521	2.1691	4.0494	1.0983	2.6523	3.0821	4.6384	3.0482	1.7805	2.3428		2.4978	4.2115	2.5205	4.7206
H14	2.7506	3.3516	3.9508	1.0959	5.0689	2.1697	4.1130	1.7718	5.3207	4.7321	3.0935	4.2115	2.4978		4.9076	1.7830	6.0458
H15	2.7506	3.3516	3.9508	5.0689	1.0959	4.1130	2.1697	5.3207	1.7718	3.0935	4.7321	2.4978	4.2115	4.9076		6.0458	1.7830
H16	3.4490	3.9205	4.1033	1.0981	5.9283	2.1759	4.6533	1.7827	6.1690	4.9046	2.5072	4.7206	2.5205	1.7830	6.0458		6.8003
H17	3.4490	3.9205	4.1033	5.9283	1.0981	4.6533	2.1759	6.1690	1.7827	2.5072	4.9046	2.5205	4.7206	6.0458	1.7830	6.8003

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.988	N1	C6	C4	111.698
N1	C6	H11	110.826	N1	C6	H13	106.564
N1	C7	C5	111.698	N1	C7	H10	110.826
N1	C7	H12	106.564	O2	N1	C6	108.388
O2	N1	C7	108.388	C4	C6	H11	110.398
C4	C6	H13	109.893	C5	C7	H10	110.398
C5	C7	H12	109.893	C6	N1	C7	113.583
C6	C4	H8	110.798	C6	C4	H14	110.083
C6	C4	H16	110.440	C7	C5	H9	110.798
C7	C5	H15	110.083	C7	C5	H17	110.440
H8	C4	H14	107.960	H8	C4	H16	108.775
H9	C5	H15	107.960	H9	C5	H17	108.775
H10	C7	H12	107.294	H11	C6	H13	107.294
H14	C4	H16	108.718	H15	C5	H17	108.718

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	0.006
2	O	-0.449
3	H	0.306
4	C	-0.619
5	C	-0.619
6	C	-0.284
7	C	-0.284
8	H	0.222
9	H	0.222
10	H	0.155
11	H	0.155
12	H	0.197
13	H	0.197
14	H	0.215
15	H	0.215
16	H	0.183
17	H	0.183

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

	x	y	z	Total
	2.092	-2.223	0.000	3.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.262	2.327	0.000
y	2.327	-37.420	0.000
z	0.000	0.000	-36.993

Traceless
	x	y	z
x	-3.055	2.327	0.000
y	2.327	1.208	0.000
z	0.000	0.000	1.848

Polar
3z²-r²	3.695
x²-y²	-2.842
xy	2.327
xz	0.000
yz	0.000

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

	x	y	z
x	7.881	0.287	0.000
y	0.287	7.336	0.000
z	0.000	0.000	9.255

<r²> (average value of r²) Å²

<r²>	216.627
(<r²>)^1/2	14.718

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)