CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-288.620189
Energy at 298.15K	-288.633679
HF Energy	-288.620189
Nuclear repulsion energy	264.859852

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3371	7.33
2	A	3184	3025	32.84
3	A	3167	3010	31.58
4	A	3112	2957	36.55
5	A	3088	2934	3.39
6	A	2932	2786	150.93
7	A	1541	1465	11.37
8	A	1518	1443	0.97
9	A	1512	1437	23.68
10	A	1466	1393	41.88
11	A	1449	1377	13.58
12	A	1412	1342	0.28
13	A	1327	1261	3.14
14	A	1212	1152	2.08
15	A	1187	1128	13.50
16	A	1113	1058	1.89
17	A	988	939	18.63
18	A	837	795	3.00
19	A	806	766	16.01
20	A	464	441	4.65
21	A	432	411	0.15
22	A	218	208	0.11
23	A	212	202	2.36
24	A	114	108	0.40
25	A	3183	3025	0.29
26	A	3167	3010	12.66
27	A	3101	2947	0.13
28	A	3087	2934	38.88
29	A	2920	2774	5.99
30	A	1538	1461	0.50
31	A	1512	1437	1.25
32	A	1504	1429	2.43
33	A	1434	1363	35.52
34	A	1402	1332	20.10
35	A	1319	1254	2.12
36	A	1228	1167	1.48
37	A	1117	1061	3.01
38	A	1097	1043	22.06
39	A	977	928	0.46
40	A	815	774	0.00
41	A	566	538	33.82
42	A	437	416	89.28
43	A	350	332	3.48
44	A	252	239	0.00
45	A	143	136	0.17

Unscaled Zero Point Vibrational Energy (zpe) 33991.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 32302.3 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 PBE1PBE/6-31G*

A	B	C
0.26047	0.06787	0.05955

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.170	-0.153	0.000
O2	1.069	-0.826	0.000
H3	1.758	-0.128	0.000
C4	-0.262	-0.214	2.458
C5	-0.262	-0.214	-2.458
C6	-0.262	0.647	1.209
C7	-0.262	0.647	-1.209
H8	0.658	-0.801	2.521
H9	0.658	-0.801	-2.521
H10	0.566	1.388	-1.250
H11	0.566	1.388	1.250
H12	-1.195	1.220	-1.142
H13	-1.195	1.220	1.142
H14	-1.107	-0.909	2.439
H15	-1.107	-0.909	-2.439
H16	-0.340	0.410	3.355
H17	-0.340	0.410	-3.355

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4103	1.9284	2.4608	2.4608	1.4530	1.4530	2.7310	2.7310	2.1166	2.1166	2.0592	2.0592	2.7196	2.7196	3.4060	3.4060
O2	1.4103		0.9810	2.8619	2.8619	2.3250	2.3250	2.5541	2.5541	2.5924	2.5924	3.2584	3.2584	3.2696	3.2696	3.8432	3.8432
H3	1.9284	0.9810		3.1830	3.1830	2.4786	2.4786	2.8315	2.8315	2.2987	2.2987	3.4410	3.4410	3.8426	3.8426	3.9935	3.9935
C4	2.4608	2.8619	3.1830		4.9167	1.5174	3.7671	1.0929	5.0971	4.1237	2.1703	3.9861	2.1584	1.0942	5.0178	1.0949	5.8471
C5	2.4608	2.8619	3.1830	4.9167		3.7671	1.5174	5.0971	1.0929	2.1703	4.1237	2.1584	3.9861	5.0178	1.0942	5.8471	1.0949
C6	1.4530	2.3250	2.4786	1.5174	3.7671		2.4181	2.1596	4.1054	2.6985	1.1113	2.5934	1.0966	2.1558	4.0549	2.1603	4.5707
C7	1.4530	2.3250	2.4786	3.7671	1.5174	2.4181		4.1054	2.1596	1.1113	2.6985	1.0966	2.5934	4.0549	2.1558	4.5707	2.1603
H8	2.7310	2.5541	2.8315	1.0929	5.0971	2.1596	4.1054		5.0411	4.3613	2.5328	4.5751	3.0687	1.7698	5.2651	1.7773	6.0814
H9	2.7310	2.5541	2.8315	5.0971	1.0929	4.1054	2.1596	5.0411		2.5328	4.3613	3.0687	4.5751	5.2651	1.7698	6.0814	1.7773
H10	2.1166	2.5924	2.2987	4.1237	2.1703	2.6985	1.1113	4.3613	2.5328		2.5005	1.7716	2.9749	4.6564	3.0798	4.7943	2.4914
H11	2.1166	2.5924	2.2987	2.1703	4.1237	1.1113	2.6985	2.5328	4.3613	2.5005		2.9749	1.7716	3.0798	4.6564	2.4914	4.7943
H12	2.0592	3.2584	3.4410	3.9861	2.1584	2.5934	1.0966	4.5751	3.0687	1.7716	2.9749		2.2841	4.1667	2.4942	4.6484	2.5065
H13	2.0592	3.2584	3.4410	2.1584	3.9861	1.0966	2.5934	3.0687	4.5751	2.9749	1.7716	2.2841		2.4942	4.1667	2.5065	4.6484
H14	2.7196	3.2696	3.8426	1.0942	5.0178	2.1558	4.0549	1.7698	5.2651	4.6564	3.0798	4.1667	2.4942		4.8776	1.7791	5.9910
H15	2.7196	3.2696	3.8426	5.0178	1.0942	4.0549	2.1558	5.2651	1.7698	3.0798	4.6564	2.4942	4.1667	4.8776		5.9910	1.7791
H16	3.4060	3.8432	3.9935	1.0949	5.8471	2.1603	4.5707	1.7773	6.0814	4.7943	2.4914	4.6484	2.5065	1.7791	5.9910		6.7097
H17	3.4060	3.8432	3.9935	5.8471	1.0949	4.5707	2.1603	6.0814	1.7773	2.4914	4.7943	2.5065	4.6484	5.9910	1.7791	6.7097

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.101	N1	C6	C4	111.861
N1	C6	H11	110.553	N1	C6	H13	106.898
N1	C7	C5	111.861	N1	C7	H10	110.553
N1	C7	H12	106.898	O2	N1	C6	108.573
O2	N1	C7	108.573	C4	C6	H11	110.351
C4	C6	H13	110.287	C5	C7	H10	110.351
C5	C7	H12	110.287	C6	N1	C7	112.630
C6	C4	H8	110.603	C6	C4	H14	110.225
C6	C4	H16	110.538	C7	C5	H9	110.603
C7	C5	H15	110.225	C7	C5	H17	110.538
H8	C4	H14	108.035	H8	C4	H16	108.653
H9	C5	H15	108.035	H9	C5	H17	108.653
H10	C7	H12	106.708	H11	C6	H13	106.708
H14	C4	H16	108.719	H15	C5	H17	108.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.163
2	O	-0.515
3	H	0.379
4	C	-0.517
5	C	-0.517
6	C	-0.180
7	C	-0.180
8	H	0.192
9	H	0.192
10	H	0.126
11	H	0.126
12	H	0.174
13	H	0.174
14	H	0.187
15	H	0.187
16	H	0.167
17	H	0.167

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

	x	y	z	Total
	0.319	2.254	0.000	2.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.407	0.675	0.000
y	0.675	-40.889	0.000
z	0.000	0.000	-37.335

Traceless
	x	y	z
x	2.705	0.675	0.000
y	0.675	-4.018	0.000
z	0.000	0.000	1.313

Polar
3z²-r²	2.625
x²-y²	4.482
xy	0.675
xz	0.000
yz	0.000

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

	x	y	z
x	7.839	-0.173	0.000
y	-0.173	7.489	0.000
z	0.000	0.000	9.398

<r²> (average value of r²) Å²

<r²>	209.225
(<r²>)^1/2	14.465

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: PBE1PBE/6-31G*

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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)