CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-53.548232
Energy at 298.15K	-53.561872
Nuclear repulsion energy	151.283127

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3513	1.05
2	A	3273	2987	103.19
3	A	3244	2960	81.75
4	A	3228	2946	38.90
5	A	3157	2881	1.31
6	A	3067	2799	200.68
7	A	1652	1507	14.19
8	A	1637	1493	1.82
9	A	1624	1482	14.93
10	A	1566	1429	8.57
11	A	1541	1406	11.39
12	A	1487	1357	30.27
13	A	1413	1289	12.09
14	A	1321	1205	2.03
15	A	1268	1157	15.69
16	A	1171	1069	2.05
17	A	1050	959	18.68
18	A	898	819	2.43
19	A	825	753	23.52
20	A	461	421	5.87
21	A	439	401	0.65
22	A	218	199	2.83
23	A	210	191	1.34
24	A	99	90	0.65
25	A	3272	2985	0.12
26	A	3243	2959	29.02
27	A	3212	2931	0.11
28	A	3156	2880	92.93
29	A	3054	2787	3.01
30	A	1646	1502	0.00
31	A	1629	1487	5.86
32	A	1623	1481	0.00
33	A	1556	1419	14.34
34	A	1513	1381	33.75
35	A	1408	1285	0.70
36	A	1315	1200	4.33
37	A	1202	1097	13.04
38	A	1185	1082	17.60
39	A	1020	930	0.02
40	A	878	802	0.79
41	A	567	517	19.11
42	A	411	375	164.86
43	A	354	323	9.53
44	A	246	225	0.01
45	A	122	112	0.41

Unscaled Zero Point Vibrational Energy (zpe) 35653.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 32533.9 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 HF/CEP-121G

A	B	C
0.24787	0.06591	0.05793

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.180	0.000
O2	-1.351	-0.305	0.000
H3	-1.361	-1.268	0.000
C4	0.020	0.399	2.481
C5	0.020	0.399	-2.481
C6	0.672	-0.234	1.246
C7	0.672	-0.234	-1.246
H8	-1.012	0.086	2.583
H9	-1.012	0.086	-2.583
H10	0.679	-1.328	-1.336
H11	0.679	-1.328	1.336
H12	1.704	0.091	-1.164
H13	1.704	0.091	1.164
H14	0.037	1.480	2.397
H15	0.037	1.480	-2.397
H16	0.560	0.109	3.379
H17	0.560	0.109	-3.379

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4353	1.9874	2.4907	2.4907	1.4750	1.4750	2.7755	2.7755	2.1262	2.1262	2.0654	2.0654	2.7273	2.7273	3.4260	3.4260
O2	1.4353		0.9633	2.9205	2.9205	2.3768	2.3768	2.6339	2.6339	2.6370	2.6370	3.2928	3.2928	3.2953	3.2953	3.9041	3.9041
H3	1.9874	0.9633		3.2926	3.2926	2.5990	2.5990	2.9369	2.9369	2.4397	2.4397	3.5490	3.5490	3.9057	3.9057	4.1239	4.1239
C4	2.4907	2.9205	3.2926		4.9619	1.5328	3.8364	1.0832	5.1772	4.2412	2.1743	4.0272	2.1594	1.0847	4.9965	1.0875	5.8921
C5	2.4907	2.9205	3.2926	4.9619		3.8364	1.5328	5.1772	1.0832	2.1743	4.2412	2.1594	4.0272	4.9965	1.0847	5.8921	1.0875
C6	1.4750	2.3768	2.5990	1.5328	3.8364		2.4926	2.1734	4.1951	2.8047	1.0978	2.6424	1.0850	2.1599	4.0762	2.1632	4.6395
C7	1.4750	2.3768	2.5990	3.8364	1.5328	2.4926		4.1951	2.1734	1.0978	2.8047	1.0850	2.6424	4.0762	2.1599	4.6395	2.1632
H8	2.7755	2.6339	2.9369	1.0832	5.1772	2.1734	4.1951		5.1652	4.4965	2.5328	4.6277	3.0638	1.7547	5.2765	1.7627	6.1657
H9	2.7755	2.6339	2.9369	5.1772	1.0832	4.1951	2.1734	5.1652		2.5328	4.4965	3.0638	4.6277	5.2765	1.7547	6.1657	1.7627
H10	2.1262	2.6370	2.4397	4.2412	2.1743	2.8047	1.0978	4.4965	2.5328		2.6723	1.7585	3.0522	4.7155	3.0698	4.9309	2.5007
H11	2.1262	2.6370	2.4397	2.1743	4.2412	1.0978	2.8047	2.5328	4.4965	2.6723		3.0522	1.7585	3.0698	4.7155	2.5007	4.9309
H12	2.0654	3.2928	3.5490	4.0272	2.1594	2.6424	1.0850	4.6277	3.0638	1.7585	3.0522		2.3289	4.1703	2.4952	4.6853	2.4926
H13	2.0654	3.2928	3.5490	2.1594	4.0272	1.0850	2.6424	3.0638	4.6277	3.0522	1.7585	2.3289		2.4952	4.1703	2.4926	4.6853
H14	2.7273	3.2953	3.9057	1.0847	4.9965	2.1599	4.0762	1.7547	5.2765	4.7155	3.0698	4.1703	2.4952		4.7942	1.7657	5.9598
H15	2.7273	3.2953	3.9057	4.9965	1.0847	4.0762	2.1599	5.2765	1.7547	3.0698	4.7155	2.4952	4.1703	4.7942		5.9598	1.7657
H16	3.4260	3.9041	4.1239	1.0875	5.8921	2.1632	4.6395	1.7627	6.1657	4.9309	2.5007	4.6853	2.4926	1.7657	5.9598		6.7584
H17	3.4260	3.9041	4.1239	5.8921	1.0875	4.6395	2.1632	6.1657	1.7627	2.5007	4.9309	2.4926	4.6853	5.9598	1.7657	6.7584

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	110.348	N1	C6	C4	111.786
N1	C6	H11	110.611	N1	C6	H13	106.572
N1	C7	C5	111.786	N1	C7	H10	110.611
N1	C7	H12	106.572	O2	N1	C6	109.496
O2	N1	C7	109.496	C4	C6	H11	110.396
C4	C6	H13	109.970	C5	C7	H10	110.396
C5	C7	H12	109.970	C6	N1	C7	115.334
C6	C4	H8	111.193	C6	C4	H14	110.031
C6	C4	H16	110.126	C7	C5	H9	111.193
C7	C5	H15	110.031	C7	C5	H17	110.126
H8	C4	H14	108.072	H8	C4	H16	108.592
H9	C5	H15	108.072	H9	C5	H17	108.592
H10	C7	H12	107.339	H11	C6	H13	107.339
H14	C4	H16	108.761	H15	C5	H17	108.761

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.036
2	O	-0.520
3	H	0.332
4	C	-0.423
5	C	-0.423
6	C	-0.159
7	C	-0.159
8	H	0.166
9	H	0.166
10	H	0.101
11	H	0.101
12	H	0.140
13	H	0.140
14	H	0.155
15	H	0.155
16	H	0.134
17	H	0.134

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

	x	y	z	Total
	2.134	-2.265	0.000	3.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.249	2.634	0.000
y	2.634	-38.128	0.000
z	0.000	0.000	-37.624

Traceless
	x	y	z
x	-3.373	2.634	0.000
y	2.634	1.309	0.000
z	0.000	0.000	2.064

Polar
3z²-r²	4.128
x²-y²	-3.121
xy	2.634
xz	0.000
yz	0.000

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

	x	y	z
x	8.097	0.262	0.000
y	0.262	7.744	0.000
z	0.000	0.000	9.053

<r²> (average value of r²) Å²

<r²>	177.802
(<r²>)^1/2	13.334

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/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: HF/CEP-121G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)