CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-288.838397
Energy at 298.15K	-288.851607
Nuclear repulsion energy	260.617405

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3350	16.77
2	A	3070	3046	41.92
3	A	3051	3027	43.05
4	A	2992	2969	43.70
5	A	2984	2961	4.19
6	A	2821	2800	156.94
7	A	1492	1481	5.28
8	A	1465	1454	0.16
9	A	1461	1450	15.46
10	A	1399	1388	16.59
11	A	1379	1369	25.69
12	A	1363	1353	1.93
13	A	1272	1262	3.15
14	A	1146	1138	1.64
15	A	1126	1118	8.61
16	A	1021	1013	3.15
17	A	887	880	9.85
18	A	811	805	1.96
19	A	719	713	21.18
20	A	453	450	3.58
21	A	412	409	0.04
22	A	207	205	1.44
23	A	205	203	0.77
24	A	108	107	0.34
25	A	3069	3046	0.19
26	A	3051	3027	13.05
27	A	2984	2961	38.32
28	A	2979	2956	10.39
29	A	2806	2785	8.08
30	A	1490	1479	0.51
31	A	1462	1451	1.21
32	A	1451	1440	2.23
33	A	1379	1368	13.20
34	A	1339	1329	45.66
35	A	1268	1258	1.29
36	A	1162	1153	0.14
37	A	1062	1054	0.04
38	A	1030	1023	26.18
39	A	921	914	0.01
40	A	790	784	0.01
41	A	530	526	31.12
42	A	425	421	73.62
43	A	337	334	5.05
44	A	238	236	0.06
45	A	139	138	0.05

Unscaled Zero Point Vibrational Energy (zpe) 32565.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 32315.0 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 BLYP/6-31G**

A	B	C
0.25006	0.06580	0.05760

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.244	0.000
O2	-1.365	-0.276	0.000
H3	-1.271	-1.265	0.000
C4	0.019	0.343	2.497
C5	0.019	0.343	-2.497
C6	0.669	-0.231	1.230
C7	0.669	-0.231	-1.230
H8	-1.037	0.045	2.555
H9	-1.037	0.045	-2.555
H10	0.679	-1.348	-1.270
H11	0.679	-1.348	1.270
H12	1.722	0.093	-1.159
H13	1.722	0.093	1.159
H14	0.064	1.443	2.487
H15	0.064	1.443	-2.487
H16	0.540	-0.023	3.395
H17	0.540	-0.023	-3.395

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4605	1.9723	2.4987	2.4987	1.4783	1.4783	2.7649	2.7649	2.1466	2.1466	2.0809	2.0809	2.7617	2.7617	3.4483	3.4483
O2	1.4605		0.9934	2.9210	2.9210	2.3772	2.3772	2.5962	2.5962	2.6342	2.6342	3.3177	3.3177	3.3438	3.3438	3.9015	3.9015
H3	1.9723	0.9934		3.2378	3.2378	2.5185	2.5185	2.8811	2.8811	2.3280	2.3280	3.4844	3.4844	3.9113	3.9113	4.0435	4.0435
C4	2.4987	2.9210	3.2378		4.9933	1.5354	3.8261	1.0989	5.1698	4.1816	2.1911	4.0405	2.1797	1.1005	5.1036	1.1015	5.9263
C5	2.4987	2.9210	3.2378	4.9933		3.8261	1.5354	5.1698	1.0989	2.1911	4.1816	2.1797	4.0405	5.1036	1.1005	5.9263	1.1015
C6	1.4783	2.3772	2.5185	1.5354	3.8261		2.4596	2.1780	4.1610	2.7383	1.1180	2.6305	1.1038	2.1792	4.1209	2.1793	4.6316
C7	1.4783	2.3772	2.5185	3.8261	1.5354	2.4596		4.1610	2.1780	1.1180	2.7383	1.1038	2.6305	4.1209	2.1792	4.6316	2.1793
H8	2.7649	2.5962	2.8811	1.0989	5.1698	2.1780	4.1610		5.1107	4.4181	2.5567	4.6269	3.0923	1.7805	5.3469	1.7882	6.1565
H9	2.7649	2.5962	2.8811	5.1698	1.0989	4.1610	2.1780	5.1107		2.5567	4.4181	3.0923	4.6269	5.3469	1.7805	6.1565	1.7882
H10	2.1466	2.6342	2.3280	4.1816	2.1911	2.7383	1.1180	4.4181	2.5567		2.5404	1.7827	3.0110	4.7207	3.1064	4.8521	2.5084
H11	2.1466	2.6342	2.3280	2.1911	4.1816	1.1180	2.7383	2.5567	4.4181	2.5404		3.0110	1.7827	3.1064	4.7207	2.5084	4.8521
H12	2.0809	3.3177	3.4844	4.0405	2.1797	2.6305	1.1038	4.6269	3.0923	1.7827	3.0110		2.3179	4.2265	2.5168	4.7065	2.5319
H13	2.0809	3.3177	3.4844	2.1797	4.0405	1.1038	2.6305	3.0923	4.6269	3.0110	1.7827	2.3179		2.5168	4.2265	2.5319	4.7065
H14	2.7617	3.3438	3.9113	1.1005	5.1036	2.1792	4.1209	1.7805	5.3469	4.7207	3.1064	4.2265	2.5168		4.9737	1.7891	6.0807
H15	2.7617	3.3438	3.9113	5.1036	1.1005	4.1209	2.1792	5.3469	1.7805	3.1064	4.7207	2.5168	4.2265	4.9737		6.0807	1.7891
H16	3.4483	3.9015	4.0435	1.1015	5.9263	2.1793	4.6316	1.7882	6.1565	4.8521	2.5084	4.7065	2.5319	1.7891	6.0807		6.7906
H17	3.4483	3.9015	4.0435	5.9263	1.1015	4.6316	2.1793	6.1565	1.7882	2.5084	4.8521	2.5319	4.7065	6.0807	1.7891	6.7906

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.389	N1	C6	C4	112.008
N1	C6	H11	110.785	N1	C6	H13	106.493
N1	C7	C5	112.008	N1	C7	H10	110.785
N1	C7	H12	106.493	O2	N1	C6	107.978
O2	N1	C7	107.978	C4	C6	H11	110.350
C4	C6	H13	110.291	C5	C7	H10	110.350
C5	C7	H12	110.291	C6	N1	C7	112.595
C6	C4	H8	110.443	C6	C4	H14	110.443
C6	C4	H16	110.396	C7	C5	H9	110.443
C7	C5	H15	110.443	C7	C5	H17	110.396
H8	C4	H14	108.101	H8	C4	H16	108.717
H9	C5	H15	108.101	H9	C5	H17	108.717
H10	C7	H12	106.711	H11	C6	H13	106.711
H14	C4	H16	108.676	H15	C5	H17	108.676

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.167
2	O	-0.402
3	H	0.268
4	C	-0.281
5	C	-0.281
6	C	-0.005
7	C	-0.005
8	H	0.112
9	H	0.112
10	H	0.047
11	H	0.047
12	H	0.088
13	H	0.088
14	H	0.105
15	H	0.105
16	H	0.084
17	H	0.084

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

	x	y	z	Total
	1.471	-1.590	0.000	2.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.967	1.954	0.000
y	1.954	-38.120	0.000
z	0.000	0.000	-37.576

Traceless
	x	y	z
x	-2.119	1.954	0.000
y	1.954	0.651	0.000
z	0.000	0.000	1.468

Polar
3z²-r²	2.935
x²-y²	-1.847
xy	1.954
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	215.416
(<r²>)^1/2	14.677

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)