CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-288.654032
Energy at 298.15K	-288.667336
Nuclear repulsion energy	262.749202

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3304	29.02
2	A	3072	3040	43.11
3	A	3056	3024	42.38
4	A	3002	2971	38.58
5	A	2985	2954	5.46
6	A	2816	2786	180.32
7	A	1483	1467	13.69
8	A	1454	1439	7.84
9	A	1450	1435	29.34
10	A	1407	1393	47.82
11	A	1385	1371	5.56
12	A	1355	1341	1.17
13	A	1277	1264	2.94
14	A	1148	1136	0.45
15	A	1131	1120	13.08
16	A	1053	1042	4.35
17	A	912	902	12.76
18	A	808	800	1.79
19	A	749	741	22.67
20	A	454	449	4.58
21	A	419	414	0.12
22	A	215	213	0.05
23	A	207	204	2.18
24	A	115	113	0.31
25	A	3071	3040	0.46
26	A	3056	3024	14.80
27	A	2990	2959	0.65
28	A	2984	2953	49.04
29	A	2800	2771	8.39
30	A	1480	1465	1.59
31	A	1452	1437	0.58
32	A	1436	1422	1.74
33	A	1368	1354	28.77
34	A	1336	1322	24.38
35	A	1270	1257	1.37
36	A	1170	1158	1.78
37	A	1070	1058	0.32
38	A	1045	1034	26.08
39	A	938	928	0.27
40	A	787	779	0.05
41	A	547	541	37.73
42	A	414	410	89.58
43	A	336	333	1.73
44	A	246	243	0.00
45	A	145	143	0.10

Unscaled Zero Point Vibrational Energy (zpe) 32614.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 32275.3 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 PBEPBE/6-311G*

A	B	C
0.25497	0.06693	0.05865

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.176	-0.161	0.000
O2	1.094	-0.829	0.000
H3	1.781	-0.114	0.000
C4	-0.268	-0.212	2.475
C5	-0.268	-0.212	-2.475
C6	-0.268	0.648	1.218
C7	-0.268	0.648	-1.218
H8	0.655	-0.805	2.539
H9	0.655	-0.805	-2.539
H10	0.568	1.392	-1.253
H11	0.568	1.392	1.253
H12	-1.204	1.227	-1.147
H13	-1.204	1.227	1.147
H14	-1.118	-0.909	2.462
H15	-1.118	-0.909	-2.462
H16	-0.343	0.416	3.376
H17	-0.343	0.416	-3.376

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4345	1.9571	2.4773	2.4773	1.4650	1.4650	2.7476	2.7476	2.1297	2.1297	2.0740	2.0740	2.7402	2.7402	3.4289	3.4289
O2	1.4345		0.9914	2.8915	2.8915	2.3491	2.3491	2.5767	2.5767	2.6034	2.6034	3.2900	3.2900	3.3109	3.3109	3.8745	3.8745
H3	1.9571	0.9914		3.2144	3.2144	2.5019	2.5019	2.8621	2.8621	2.3040	2.3040	3.4676	3.4676	3.8857	3.8857	4.0234	4.0234
C4	2.4773	2.8915	3.2144		4.9501	1.5237	3.7914	1.0983	5.1324	4.1439	2.1823	4.0085	2.1705	1.1000	5.0579	1.1008	5.8849
C5	2.4773	2.8915	3.2144	4.9501		3.7914	1.5237	5.1324	1.0983	2.1823	4.1439	2.1705	4.0085	5.0579	1.1000	5.8849	1.1008
C6	1.4650	2.3491	2.5019	1.5237	3.7914		2.4350	2.1698	4.1319	2.7123	1.1190	2.6084	1.1031	2.1675	4.0850	2.1720	4.5997
C7	1.4650	2.3491	2.5019	3.7914	1.5237	2.4350		4.1319	2.1698	1.1190	2.7123	1.1031	2.6084	4.0850	2.1675	4.5997	2.1720
H8	2.7476	2.5767	2.8621	1.0983	5.1324	2.1698	4.1319		5.0778	4.3832	2.5463	4.6012	3.0855	1.7779	5.3068	1.7852	6.1213
H9	2.7476	2.5767	2.8621	5.1324	1.0983	4.1319	2.1698	5.0778		2.5463	4.3832	3.0855	4.6012	5.3068	1.7779	6.1213	1.7852
H10	2.1297	2.6034	2.3040	4.1439	2.1823	2.7123	1.1190	4.3832	2.5463		2.5069	1.7830	2.9884	4.6842	3.0981	4.8178	2.5071
H11	2.1297	2.6034	2.3040	2.1823	4.1439	1.1190	2.7123	2.5463	4.3832	2.5069		2.9884	1.7830	3.0981	4.6842	2.5071	4.8178
H12	2.0740	3.2900	3.4676	4.0085	2.1705	2.6084	1.1031	4.6012	3.0855	1.7830	2.9884		2.2944	4.1948	2.5099	4.6750	2.5230
H13	2.0740	3.2900	3.4676	2.1705	4.0085	1.1031	2.6084	3.0855	4.6012	2.9884	1.7830	2.2944		2.5099	4.1948	2.5230	4.6750
H14	2.7402	3.3109	3.8857	1.1000	5.0579	2.1675	4.0850	1.7779	5.3068	4.6842	3.0981	4.1948	2.5099		4.9237	1.7870	6.0362
H15	2.7402	3.3109	3.8857	5.0579	1.1000	4.0850	2.1675	5.3068	1.7779	3.0981	4.6842	2.5099	4.1948	4.9237		6.0362	1.7870
H16	3.4289	3.8745	4.0234	1.1008	5.8849	2.1720	4.5997	1.7852	6.1213	4.8178	2.5071	4.6750	2.5230	1.7870	6.0362		6.7515
H17	3.4289	3.8745	4.0234	5.8849	1.1008	4.5997	2.1720	6.1213	1.7852	2.5071	4.8178	2.5230	4.6750	6.0362	1.7870	6.7515

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.121	N1	C6	C4	111.954
N1	C6	H11	110.297	N1	C6	H13	106.874
N1	C7	C5	111.954	N1	C7	H10	110.297
N1	C7	H12	106.874	O2	N1	C6	108.222
O2	N1	C7	108.222	C4	C6	H11	110.400
C4	C6	H13	110.415	C5	C7	H10	110.400
C5	C7	H12	110.415	C6	N1	C7	112.413
C6	C4	H8	110.649	C6	C4	H14	110.369
C6	C4	H16	110.675	C7	C5	H9	110.649
C7	C5	H15	110.369	C7	C5	H17	110.675
H8	C4	H14	107.945	H8	C4	H16	108.538
H9	C5	H15	107.945	H9	C5	H17	108.538
H10	C7	H12	106.713	H11	C6	H13	106.713
H14	C4	H16	108.585	H15	C5	H17	108.585

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.091
2	O	-0.439
3	H	0.345
4	C	-0.620
5	C	-0.620
6	C	-0.326
7	C	-0.326
8	H	0.228
9	H	0.228
10	H	0.164
11	H	0.164
12	H	0.215
13	H	0.215
14	H	0.222
15	H	0.222
16	H	0.210
17	H	0.210

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

	x	y	z	Total
	0.209	2.215	0.000	2.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.420	0.599	0.000
y	0.599	-42.140	0.000
z	0.000	0.000	-38.535

Traceless
	x	y	z
x	2.917	0.599	0.000
y	0.599	-4.162	0.000
z	0.000	0.000	1.246

Polar
3z²-r²	2.491
x²-y²	4.720
xy	0.599
xz	0.000
yz	0.000

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

	x	y	z
x	8.834	-0.071	0.000
y	-0.071	8.587	0.000
z	0.000	0.000	10.913

<r²> (average value of r²) Å²

<r²>	212.740
(<r²>)^1/2	14.586

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

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

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)