CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-287.457283
Energy at 298.15K	-287.470726
Nuclear repulsion energy	266.807243

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3291	23.87
2	A	3104	3046	10.98
3	A	3097	3039	18.78
4	A	3014	2958	28.11
5	A	3006	2950	3.41
6	A	2794	2742	143.29
7	A	1461	1434	14.85
8	A	1430	1403	2.83
9	A	1422	1396	42.89
10	A	1392	1366	37.87
11	A	1378	1352	16.83
12	A	1327	1303	1.34
13	A	1253	1230	3.37
14	A	1167	1146	9.06
15	A	1136	1114	11.64
16	A	1103	1083	1.59
17	A	953	935	24.29
18	A	803	788	3.73
19	A	795	780	16.39
20	A	460	452	5.41
21	A	431	423	0.29
22	A	215	211	0.73
23	A	209	205	1.39
24	A	124	121	0.30
25	A	3103	3045	3.08
26	A	3097	3039	3.60
27	A	3006	2950	0.00
28	A	3006	2949	26.44
29	A	2781	2729	6.29
30	A	1459	1431	0.96
31	A	1423	1397	1.88
32	A	1412	1385	1.61
33	A	1357	1332	66.48
34	A	1331	1306	0.04
35	A	1261	1237	1.36
36	A	1182	1160	1.27
37	A	1080	1060	0.03
38	A	1058	1039	25.83
39	A	959	941	2.29
40	A	784	770	1.00
41	A	576	565	44.14
42	A	439	431	70.92
43	A	352	346	4.63
44	A	248	243	0.18
45	A	158	155	0.04

Unscaled Zero Point Vibrational Energy (zpe) 32749.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 32137.3 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 LSDA/6-31G**

A	B	C
0.26792	0.06937	0.06069

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.214	-0.146	0.000
O2	0.970	-0.897	0.000
H3	1.708	-0.227	0.000
C4	-0.234	-0.190	2.436
C5	-0.234	-0.190	-2.436
C6	-0.234	0.658	1.194
C7	-0.234	0.658	-1.194
H8	0.637	-0.864	2.420
H9	0.637	-0.864	-2.420
H10	0.650	1.354	-1.193
H11	0.650	1.354	1.193
H12	-1.135	1.297	-1.144
H13	-1.135	1.297	1.144
H14	-1.141	-0.814	2.477
H15	-1.141	-0.814	-2.477
H16	-0.189	0.432	3.344
H17	-0.189	0.432	-3.344

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4026	1.9240	2.4369	2.4369	1.4399	1.4399	2.6636	2.6636	2.1027	2.1027	2.0586	2.0586	2.7274	2.7274	3.3935	3.3935
O2	1.4026		0.9966	2.8081	2.8081	2.3009	2.3009	2.4428	2.4428	2.5680	2.5680	3.2486	3.2486	3.2553	3.2553	3.7802	3.7802
H3	1.9240	0.9966		3.1157	3.1157	2.4455	2.4455	2.7216	2.7216	2.2457	2.2457	3.4223	3.4223	3.8201	3.8201	3.9004	3.9004
C4	2.4369	2.8081	3.1157		4.8728	1.5037	3.7286	1.1010	4.9793	4.0424	2.1703	3.9800	2.1668	1.1014	5.0350	1.1009	5.8138
C5	2.4369	2.8081	3.1157	4.8728		3.7286	1.5037	4.9793	1.1010	2.1703	4.0424	2.1668	3.9800	5.0350	1.1014	5.8138	1.1009
C6	1.4399	2.3009	2.4455	1.5037	3.7286		2.3890	2.1388	4.0169	2.6398	1.1252	2.5860	1.1059	2.1522	4.0579	2.1618	4.5443
C7	1.4399	2.3009	2.4455	3.7286	1.5037	2.3890		4.0169	2.1388	1.1252	2.6398	1.1059	2.5860	4.0579	2.1522	4.5443	2.1618
H8	2.6636	2.4428	2.7216	1.1010	4.9793	2.1388	4.0169		4.8394	4.2395	2.5343	4.5283	3.0719	1.7791	5.2094	1.7926	5.9648
H9	2.6636	2.4428	2.7216	4.9793	1.1010	4.0169	2.1388	4.8394		2.5343	4.2395	3.0719	4.5283	5.2094	1.7791	5.9648	1.7926
H10	2.1027	2.5680	2.2457	4.0424	2.1703	2.6398	1.1252	4.2395	2.5343		2.3869	1.7864	2.9412	4.6235	3.0908	4.7056	2.4859
H11	2.1027	2.5680	2.2457	2.1703	4.0424	1.1252	2.6398	2.5343	4.2395	2.3869		2.9412	1.7864	3.0908	4.6235	2.4859	4.7056
H12	2.0586	3.2486	3.4223	3.9800	2.1668	2.5860	1.1059	4.5283	3.0719	1.7864	2.9412		2.2873	4.1909	2.4967	4.6672	2.5467
H13	2.0586	3.2486	3.4223	2.1668	3.9800	1.1059	2.5860	3.0719	4.5283	2.9412	1.7864	2.2873		2.4967	4.1909	2.5467	4.6672
H14	2.7274	3.2553	3.8201	1.1014	5.0350	2.1522	4.0579	1.7791	5.2094	4.6235	3.0908	4.1909	2.4967		4.9536	1.7913	6.0281
H15	2.7274	3.2553	3.8201	5.0350	1.1014	4.0579	2.1522	5.2094	1.7791	3.0908	4.6235	2.4967	4.1909	4.9536		6.0281	1.7913
H16	3.3935	3.7802	3.9004	1.1009	5.8138	2.1618	4.5443	1.7926	5.9648	4.7056	2.4859	4.6672	2.5467	1.7913	6.0281		6.6879
H17	3.3935	3.7802	3.9004	5.8138	1.1009	4.5443	2.1618	5.9648	1.7926	2.4859	4.7056	2.5467	4.6672	6.0281	1.7913	6.6879

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.374	N1	C6	C4	111.739
N1	C6	H11	109.509	N1	C6	H13	107.197
N1	C7	C5	111.739	N1	C7	H10	109.509
N1	C7	H12	107.197	O2	N1	C6	108.085
O2	N1	C7	108.085	C4	C6	H11	110.462
C4	C6	H13	111.350	C5	C7	H10	110.462
C5	C7	H12	111.350	C6	N1	C7	112.110
C6	C4	H8	109.424	C6	C4	H14	110.459
C6	C4	H16	111.256	C7	C5	H9	109.424
C7	C5	H15	110.459	C7	C5	H17	111.256
H8	C4	H14	107.765	H8	C4	H16	109.004
H9	C5	H15	107.765	H9	C5	H17	109.004
H10	C7	H12	106.389	H11	C6	H13	106.389
H14	C4	H16	108.854	H15	C5	H17	108.854

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.133
2	O	-0.402
3	H	0.288
4	C	-0.424
5	C	-0.424
6	C	-0.121
7	C	-0.121
8	H	0.157
9	H	0.157
10	H	0.083
11	H	0.083
12	H	0.138
13	H	0.138
14	H	0.155
15	H	0.155
16	H	0.135
17	H	0.135

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

	x	y	z	Total
	0.381	2.018	0.000	2.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.855	0.103	0.000
y	0.103	-41.106	0.000
z	0.000	0.000	-37.433

Traceless
	x	y	z
x	2.414	0.103	0.000
y	0.103	-3.962	0.000
z	0.000	0.000	1.547

Polar
3z²-r²	3.094
x²-y²	4.251
xy	0.103
xz	0.000
yz	0.000

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

	x	y	z
x	8.249	-0.163	0.000
y	-0.163	7.901	0.000
z	0.000	0.000	10.116

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

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

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)