CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-287.196701
Energy at 298.15K	-287.210559
Nuclear repulsion energy	265.506415

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4019	3651	5.53
2	A	3261	2963	89.54
3	A	3234	2938	70.12
4	A	3224	2929	31.39
5	A	3172	2882	2.38
6	A	3066	2785	175.95
7	A	1637	1487	11.69
8	A	1616	1468	2.18
9	A	1603	1456	13.29
10	A	1569	1425	21.96
11	A	1542	1401	44.87
12	A	1517	1378	0.37
13	A	1431	1300	6.91
14	A	1331	1210	2.91
15	A	1272	1156	12.91
16	A	1173	1066	3.10
17	A	1069	971	17.98
18	A	892	810	2.01
19	A	866	787	18.79
20	A	496	451	4.34
21	A	452	411	0.08
22	A	232	211	0.04
23	A	225	204	2.74
24	A	110	100	0.45
25	A	3260	2961	0.01
26	A	3233	2937	21.92
27	A	3207	2913	0.02
28	A	3171	2881	70.51
29	A	3052	2772	3.34
30	A	1629	1480	0.49
31	A	1608	1461	3.68
32	A	1602	1455	0.02
33	A	1544	1402	36.75
34	A	1512	1373	15.61
35	A	1412	1283	1.64
36	A	1317	1196	3.39
37	A	1192	1083	15.40
38	A	1172	1065	10.52
39	A	1011	918	0.03
40	A	869	790	0.40
41	A	593	539	32.67
42	A	464	421	118.13
43	A	371	337	6.06
44	A	269	244	0.02
45	A	135	123	0.23

Unscaled Zero Point Vibrational Energy (zpe) 35813.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 32536.7 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/6-311G**

A	B	C
0.25944	0.06758	0.05958

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.121	-0.145	0.000
O2	1.133	-0.740	0.000
H3	1.786	-0.052	0.000
C4	-0.284	-0.243	2.458
C5	-0.284	-0.243	-2.458
C6	-0.284	0.632	1.214
C7	-0.284	0.632	-1.214
H8	0.657	-0.769	2.567
H9	0.657	-0.769	-2.567
H10	0.499	1.398	-1.290
H11	0.499	1.398	1.290
H12	-1.232	1.152	-1.133
H13	-1.232	1.152	1.133
H14	-1.077	-0.980	2.396
H15	-1.077	-0.980	-2.396
H16	-0.443	0.366	3.343
H17	-0.443	0.366	-3.343

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3885	1.9093	2.4654	2.4654	1.4501	1.4501	2.7540	2.7540	2.1046	2.1046	2.0496	2.0496	2.7118	2.7118	3.3974	3.3974
O2	1.3885		0.9485	2.8804	2.8804	2.3158	2.3158	2.6111	2.6111	2.5766	2.5766	3.2341	3.2341	3.2690	3.2690	3.8582	3.8582
H3	1.9093	0.9485		3.2188	3.2188	2.4945	2.4945	2.8944	2.8944	2.3287	2.3287	3.4408	3.4408	3.8471	3.8471	4.0396	4.0396
C4	2.4654	2.8804	3.2188		4.9161	1.5211	3.7746	1.0828	5.1394	4.1658	2.1607	3.9680	2.1452	1.0847	4.9738	1.0864	5.8355
C5	2.4654	2.8804	3.2188	4.9161		3.7746	1.5211	5.1394	1.0828	2.1607	4.1658	2.1452	3.9680	4.9738	1.0847	5.8355	1.0864
C6	1.4501	2.3158	2.4945	1.5211	3.7746		2.4275	2.1626	4.1401	2.7328	1.0975	2.5843	1.0846	2.1509	4.0325	2.1520	4.5676
C7	1.4501	2.3158	2.4945	3.7746	1.5211	2.4275		4.1401	2.1626	1.0975	2.7328	1.0846	2.5843	4.0325	2.1509	4.5676	2.1520
H8	2.7540	2.6111	2.8944	1.0828	5.1394	2.1626	4.1401		5.1343	4.4268	2.5196	4.5772	3.0517	1.7553	5.2621	1.7603	6.1181
H9	2.7540	2.6111	2.8944	5.1394	1.0828	4.1401	2.1626	5.1343		2.5196	4.4268	3.0517	4.5772	5.2621	1.7553	6.1181	1.7603
H10	2.1046	2.5766	2.3287	4.1658	2.1607	2.7328	1.0975	4.4268	2.5196		2.5803	1.7545	2.9878	4.6614	3.0596	4.8394	2.4832
H11	2.1046	2.5766	2.3287	2.1607	4.1658	1.0975	2.7328	2.5196	4.4268	2.5803		2.9878	1.7545	3.0596	4.6614	2.4832	4.8394
H12	2.0496	3.2341	3.4408	3.9680	2.1452	2.5843	1.0846	4.5772	3.0517	1.7545	2.9878		2.2666	4.1269	2.4835	4.6132	2.4749
H13	2.0496	3.2341	3.4408	2.1452	3.9680	1.0846	2.5843	3.0517	4.5772	2.9878	1.7545	2.2666		2.4835	4.1269	2.4749	4.6132
H14	2.7118	3.2690	3.8471	1.0847	4.9738	2.1509	4.0325	1.7553	5.2621	4.6614	3.0596	4.1269	2.4835		4.7929	1.7638	5.9296
H15	2.7118	3.2690	3.8471	4.9738	1.0847	4.0325	2.1509	5.2621	1.7553	3.0596	4.6614	2.4835	4.1269	4.7929		5.9296	1.7638
H16	3.3974	3.8582	4.0396	1.0864	5.8355	2.1520	4.5676	1.7603	6.1181	4.8394	2.4832	4.6132	2.4749	1.7638	5.9296		6.6867
H17	3.3974	3.8582	4.0396	5.8355	1.0864	4.5676	2.1520	6.1181	1.7603	2.4832	4.8394	2.4749	4.6132	5.9296	1.7638	6.6867

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	108.084	N1	C6	C4	112.122
N1	C6	H11	110.632	N1	C6	H13	107.038
N1	C7	C5	112.122	N1	C7	H10	110.632
N1	C7	H12	107.038	O2	N1	C6	109.315
O2	N1	C7	109.315	C4	C6	H11	110.155
C4	C6	H13	109.688	C5	C7	H10	110.155
C5	C7	H12	109.688	C6	N1	C7	113.647
C6	C4	H8	111.189	C6	C4	H14	110.139
C6	C4	H16	110.125	C7	C5	H9	111.189
C7	C5	H15	110.139	C7	C5	H17	110.125
H8	C4	H14	108.161	H8	C4	H16	108.488
H9	C5	H15	108.161	H9	C5	H17	108.488
H10	C7	H12	107.027	H11	C6	H13	107.027
H14	C4	H16	108.669	H15	C5	H17	108.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.227
2	O	-0.377
3	H	0.236
4	C	-0.217
5	C	-0.217
6	C	-0.028
7	C	-0.028
8	H	0.103
9	H	0.103
10	H	0.054
11	H	0.054
12	H	0.091
13	H	0.091
14	H	0.098
15	H	0.098
16	H	0.082
17	H	0.082

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

	x	y	z	Total
	0.184	2.457	0.000	2.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.888	1.150	0.000
y	1.150	-41.506	0.000
z	0.000	0.000	-38.149

Traceless
	x	y	z
x	2.939	1.150	0.000
y	1.150	-3.987	0.000
z	0.000	0.000	1.048

Polar
3z²-r²	2.096
x²-y²	4.618
xy	1.150
xz	0.000
yz	0.000

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

	x	y	z
x	7.892	-0.118	0.000
y	-0.118	7.660	0.000
z	0.000	0.000	9.351

<r²> (average value of r²) Å²

<r²>	209.936
(<r²>)^1/2	14.489

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)