CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-289.080818
Energy at 298.15K	-289.094180
Nuclear repulsion energy	263.462042

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3455	4.08
2	A	3120	3016	42.49
3	A	3101	2998	40.07
4	A	3064	2962	30.94
5	A	3041	2939	4.32
6	A	2896	2799	155.42
7	A	1515	1464	9.81
8	A	1492	1442	0.60
9	A	1487	1437	19.90
10	A	1430	1382	20.61
11	A	1410	1363	30.98
12	A	1399	1352	7.28
13	A	1306	1263	5.30
14	A	1186	1147	0.58
15	A	1163	1124	12.70
16	A	1067	1031	2.87
17	A	946	914	13.82
18	A	830	802	1.67
19	A	768	742	20.69
20	A	457	442	4.04
21	A	423	409	0.10
22	A	211	204	2.41
23	A	207	200	0.03
24	A	107	103	0.29
25	A	3119	3015	0.00
26	A	3101	2997	13.25
27	A	3051	2950	0.00
28	A	3040	2938	48.75
29	A	2882	2786	6.98
30	A	1512	1461	0.64
31	A	1487	1438	0.79
32	A	1479	1429	2.35
33	A	1410	1363	13.42
34	A	1379	1333	30.17
35	A	1303	1260	1.57
36	A	1202	1162	2.84
37	A	1094	1058	2.91
38	A	1074	1038	24.27
39	A	948	917	0.10
40	A	810	783	0.12
41	A	544	526	20.46
42	A	390	377	97.91
43	A	343	332	1.23
44	A	239	231	0.00
45	A	136	131	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33369.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 32255.0 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/cc-pVTZ

A	B	C
0.25359	0.06700	0.05880

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.212	0.000
O2	-1.370	-0.195	0.000
H3	-1.370	-1.170	0.000
C4	0.059	0.361	2.471
C5	0.059	0.361	-2.471
C6	0.635	-0.280	1.218
C7	0.635	-0.280	-1.218
H8	-1.004	0.147	2.563
H9	-1.004	0.147	-2.563
H10	0.554	-1.381	-1.278
H11	0.554	-1.381	1.278
H12	1.698	-0.046	-1.132
H13	1.698	-0.046	1.132
H14	0.185	1.443	2.436
H15	0.185	1.443	-2.436
H16	0.566	-0.020	3.358
H17	0.566	-0.020	-3.358

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4288	1.9462	2.4761	2.4761	1.4589	1.4589	2.7532	2.7532	2.1161	2.1161	2.0569	2.0569	2.7353	2.7353	3.4136	3.4136
O2	1.4288		0.9753	2.9077	2.9077	2.3473	2.3473	2.6111	2.6111	2.5963	2.5963	3.2733	3.2733	3.3215	3.3215	3.8802	3.8802
H3	1.9462	0.9753		3.2390	3.2390	2.5094	2.5094	2.9045	2.9045	2.3195	2.3195	3.4584	3.4584	3.8961	3.8961	4.0435	4.0435
C4	2.4761	2.9077	3.2390		4.9418	1.5211	3.7879	1.0883	5.1491	4.1634	2.1683	3.9791	2.1549	1.0899	5.0261	1.0908	5.8636
C5	2.4761	2.9077	3.2390	4.9418		3.7879	1.5211	5.1491	1.0883	2.1683	4.1634	2.1549	3.9791	5.0261	1.0899	5.8636	1.0908
C6	1.4589	2.3473	2.5094	1.5211	3.7879		2.4353	2.1633	4.1426	2.7290	1.1056	2.5895	1.0916	2.1575	4.0642	2.1575	4.5838
C7	1.4589	2.3473	2.5094	3.7879	1.5211	2.4353		4.1426	2.1633	1.1056	2.7290	1.0916	2.5895	4.0642	2.1575	4.5838	2.1575
H8	2.7532	2.6111	2.9045	1.0883	5.1491	2.1633	4.1426		5.1255	4.4175	2.5323	4.5815	3.0635	1.7635	5.2989	1.7683	6.1280
H9	2.7532	2.6111	2.9045	5.1491	1.0883	4.1426	2.1633	5.1255		2.5323	4.4175	3.0635	4.5815	5.2989	1.7635	6.1280	1.7683
H10	2.1161	2.5963	2.3195	4.1634	2.1683	2.7290	1.1056	4.4175	2.5323		2.5563	1.7649	2.9838	4.6801	3.0741	4.8320	2.4858
H11	2.1161	2.5963	2.3195	2.1683	4.1634	1.1056	2.7290	2.5323	4.4175	2.5563		2.9838	1.7649	3.0741	4.6801	2.4858	4.8320
H12	2.0569	3.2733	3.4584	3.9791	2.1549	2.5895	1.0916	4.5815	3.0635	1.7649	2.9838		2.2642	4.1512	2.4904	4.6309	2.4975
H13	2.0569	3.2733	3.4584	2.1549	3.9791	1.0916	2.5895	3.0635	4.5815	2.9838	1.7649	2.2642		2.4904	4.1512	2.4975	4.6309
H14	2.7353	3.3215	3.8961	1.0899	5.0261	2.1575	4.0642	1.7635	5.2989	4.6801	3.0741	4.1512	2.4904		4.8715	1.7710	5.9880
H15	2.7353	3.3215	3.8961	5.0261	1.0899	4.0642	2.1575	5.2989	1.7635	3.0741	4.6801	2.4904	4.1512	4.8715		5.9880	1.7710
H16	3.4136	3.8802	4.0435	1.0908	5.8636	2.1575	4.5838	1.7683	6.1280	4.8320	2.4858	4.6309	2.4975	1.7710	5.9880		6.7165
H17	3.4136	3.8802	4.0435	5.8636	1.0908	4.5838	2.1575	6.1280	1.7683	2.4858	4.8320	2.4975	4.6309	5.9880	1.7710	6.7165

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.571	N1	C6	C4	112.366
N1	C6	H11	110.452	N1	C6	H13	106.618
N1	C7	C5	112.366	N1	C7	H10	110.452
N1	C7	H12	106.618	O2	N1	C6	108.750
O2	N1	C7	108.750	C4	C6	H11	110.276
C4	C6	H13	110.047	C5	C7	H10	110.276
C5	C7	H12	110.047	C6	N1	C7	113.153
C6	C4	H8	110.911	C6	C4	H14	110.354
C6	C4	H16	110.296	C7	C5	H9	110.911
C7	C5	H15	110.354	C7	C5	H17	110.296
H8	C4	H14	108.121	H8	C4	H16	108.478
H9	C5	H15	108.121	H9	C5	H17	108.478
H10	C7	H12	106.874	H11	C6	H13	106.874
H14	C4	H16	108.609	H15	C5	H17	108.609

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.064	-0.180
2	O	-0.300	-0.413
3	H	0.184	0.346
4	C	-0.278	-0.098
5	C	-0.278	-0.098
6	C	-0.033	0.071
7	C	-0.033	0.071
8	H	0.103	0.043
9	H	0.103	0.043
10	H	0.034	-0.005
11	H	0.034	-0.005
12	H	0.080	0.051
13	H	0.080	0.051
14	H	0.096	0.037
15	H	0.096	0.037
16	H	0.087	0.024
17	H	0.087	0.024

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

	x	y	z	Total
	1.421	-1.660	0.000	2.185
CHELPG
AIM
ESP	1.402	-1.669	0.000	2.179

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.203	2.151	0.000
y	2.151	-38.919	0.000
z	0.000	0.000	-38.425

Traceless
	x	y	z
x	-1.531	2.151	0.000
y	2.151	0.395	0.000
z	0.000	0.000	1.136

Polar
3z²-r²	2.271
x²-y²	-1.284
xy	2.151
xz	0.000
yz	0.000

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

	x	y	z
x	9.051	0.099	0.000
y	0.099	8.862	0.000
z	0.000	0.000	11.236

<r²> (average value of r²) Å²

<r²>	212.309
(<r²>)^1/2	14.571

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)