CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-288.604624
Energy at 298.15K	-288.617907
Nuclear repulsion energy	262.599199

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3355	17.35
2	A	3095	3052	29.75
3	A	3082	3039	31.17
4	A	3011	2969	38.41
5	A	3001	2960	4.19
6	A	2826	2787	153.59
7	A	1479	1459	8.13
8	A	1452	1432	0.69
9	A	1447	1427	22.02
10	A	1395	1376	31.78
11	A	1379	1360	17.05
12	A	1348	1330	0.07
13	A	1265	1248	2.76
14	A	1143	1127	0.13
15	A	1133	1117	12.44
16	A	1054	1040	3.62
17	A	913	900	13.77
18	A	808	797	2.98
19	A	750	740	18.67
20	A	450	444	4.23
21	A	418	412	0.12
22	A	210	207	0.21
23	A	206	204	1.98
24	A	114	113	0.33
25	A	3094	3052	0.45
26	A	3082	3039	10.76
27	A	3001	2960	15.51
28	A	2999	2958	24.55
29	A	2812	2774	7.60
30	A	1477	1457	0.84
31	A	1449	1429	1.20
32	A	1436	1417	1.84
33	A	1366	1347	28.36
34	A	1332	1314	29.44
35	A	1262	1245	1.70
36	A	1170	1154	0.53
37	A	1067	1053	0.17
38	A	1041	1027	25.57
39	A	938	925	0.36
40	A	787	776	0.10
41	A	544	537	33.37
42	A	425	419	75.05
43	A	339	335	4.08
44	A	242	239	0.02
45	A	145	143	0.07

Unscaled Zero Point Vibrational Energy (zpe) 32693.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 32245.7 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 PBEPBE/6-31G**

A	B	C
0.25599	0.06690	0.05855

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.191	-0.159	0.000
O2	1.064	-0.861	0.000
H3	1.760	-0.155	0.000
C4	-0.258	-0.204	2.478
C5	-0.258	-0.204	-2.478
C6	-0.258	0.656	1.218
C7	-0.258	0.656	-1.218
H8	0.655	-0.816	2.522
H9	0.655	-0.816	-2.522
H10	0.587	1.391	-1.247
H11	0.587	1.391	1.247
H12	-1.189	1.247	-1.153
H13	-1.189	1.247	1.153
H14	-1.124	-0.883	2.479
H15	-1.124	-0.883	-2.479
H16	-0.303	0.429	3.379
H17	-0.303	0.429	-3.379

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4373	1.9511	2.4796	2.4796	1.4669	1.4669	2.7394	2.7394	2.1360	2.1360	2.0745	2.0745	2.7464	2.7464	3.4315	3.4315
O2	1.4373		0.9919	2.8845	2.8845	2.3516	2.3516	2.5549	2.5549	2.6176	2.6176	3.2934	3.2934	3.3069	3.3069	3.8662	3.8662
H3	1.9511	0.9919		3.1964	3.1964	2.4925	2.4925	2.8317	2.8317	2.3064	2.3064	3.4628	3.4628	3.8729	3.8729	4.0017	4.0017
C4	2.4796	2.8845	3.1964		4.9566	1.5259	3.7946	1.0998	5.1192	4.1392	2.1847	4.0196	2.1747	1.1010	5.0786	1.1015	5.8914
C5	2.4796	2.8845	3.1964	4.9566		3.7946	1.5259	5.1192	1.0998	2.1847	4.1392	2.1747	4.0196	5.0786	1.1010	5.8914	1.1015
C6	1.4669	2.3516	2.4925	1.5259	3.7946		2.4353	2.1680	4.1209	2.7070	1.1202	2.6145	1.1048	2.1705	4.0973	2.1735	4.6023
C7	1.4669	2.3516	2.4925	3.7946	1.5259	2.4353		4.1209	2.1680	1.1202	2.7070	1.1048	2.6145	4.0973	2.1705	4.6023	2.1735
H8	2.7394	2.5549	2.8317	1.0998	5.1192	2.1680	4.1209		5.0431	4.3677	2.5497	4.5997	3.0871	1.7807	5.3084	1.7896	6.1059
H9	2.7394	2.5549	2.8317	5.1192	1.0998	4.1209	2.1680	5.0431		2.5497	4.3677	3.0871	4.5997	5.3084	1.7807	6.1059	1.7896
H10	2.1360	2.6176	2.3064	4.1392	2.1847	2.7070	1.1202	4.3677	2.5497		2.4937	1.7841	2.9887	4.6887	3.1013	4.8077	2.5025
H11	2.1360	2.6176	2.3064	2.1847	4.1392	1.1202	2.7070	2.5497	4.3677	2.4937		2.9887	1.7841	3.1013	4.6887	2.5025	4.8077
H12	2.0745	3.2934	3.4628	4.0196	2.1747	2.6145	1.1048	4.5997	3.0871	1.7841	2.9887		2.3056	4.2113	2.5104	4.6894	2.5317
H13	2.0745	3.2934	3.4628	2.1747	4.0196	1.1048	2.6145	3.0871	4.5997	2.9887	1.7841	2.3056		2.5104	4.2113	2.5317	4.6894
H14	2.7464	3.3069	3.8729	1.1010	5.0786	2.1705	4.0973	1.7807	5.3084	4.6887	3.1013	4.2113	2.5104		4.9590	1.7902	6.0593
H15	2.7464	3.3069	3.8729	5.0786	1.1010	4.0973	2.1705	5.3084	1.7807	3.1013	4.6887	2.5104	4.2113	4.9590		6.0593	1.7902
H16	3.4315	3.8662	4.0017	1.1015	5.8914	2.1735	4.6023	1.7896	6.1059	4.8077	2.5025	4.6894	2.5317	1.7902	6.0593		6.7577
H17	3.4315	3.8662	4.0017	5.8914	1.1015	4.6023	2.1735	6.1059	1.7896	2.5025	4.8077	2.5317	4.6894	6.0593	1.7902	6.7577

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.392	N1	C6	C4	111.882
N1	C6	H11	110.594	N1	C6	H13	106.694
N1	C7	C5	111.882	N1	C7	H10	110.594
N1	C7	H12	106.694	O2	N1	C6	108.128
O2	N1	C7	108.128	C4	C6	H11	110.369
C4	C6	H13	110.494	C5	C7	H10	110.369
C5	C7	H12	110.494	C6	N1	C7	112.215
C6	C4	H8	110.261	C6	C4	H14	110.390
C6	C4	H16	110.599	C7	C5	H9	110.261
C7	C5	H15	110.390	C7	C5	H17	110.599
H8	C4	H14	108.019	H8	C4	H16	108.768
H9	C5	H15	108.019	H9	C5	H17	108.768
H10	C7	H12	106.616	H11	C6	H13	106.616
H14	C4	H16	108.738	H15	C5	H17	108.738

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.166
2	O	-0.399
3	H	0.278
4	C	-0.364
5	C	-0.364
6	C	-0.076
7	C	-0.076
8	H	0.139
9	H	0.139
10	H	0.074
11	H	0.074
12	H	0.120
13	H	0.120
14	H	0.135
15	H	0.135
16	H	0.115
17	H	0.115

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

	x	y	z	Total
	0.305	2.111	0.000	2.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.736	0.475	0.000
y	0.475	-40.950	0.000
z	0.000	0.000	-37.381

Traceless
	x	y	z
x	2.430	0.475	0.000
y	0.475	-3.892	0.000
z	0.000	0.000	1.462

Polar
3z²-r²	2.924
x²-y²	4.214
xy	0.475
xz	0.000
yz	0.000

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

	x	y	z
x	8.229	-0.211	0.000
y	-0.211	7.882	0.000
z	0.000	0.000	10.208

<r²> (average value of r²) Å²

<r²>	212.181
(<r²>)^1/2	14.566

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

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

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)