CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-288.586573
Energy at 298.15K	-288.599820
Nuclear repulsion energy	262.469583

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3318	3263	21.18
2	A	3092	3041	32.49
3	A	3078	3027	33.31
4	A	3011	2962	39.50
5	A	3002	2952	4.23
6	A	2826	2780	157.46
7	A	1495	1471	8.81
8	A	1469	1444	2.49
9	A	1464	1440	21.68
10	A	1411	1387	38.28
11	A	1394	1371	9.31
12	A	1362	1339	0.20
13	A	1277	1256	2.12
14	A	1151	1132	0.42
15	A	1139	1121	12.60
16	A	1058	1041	3.63
17	A	917	902	13.10
18	A	810	796	2.87
19	A	752	740	18.89
20	A	452	444	4.19
21	A	418	411	0.14
22	A	210	207	0.02
23	A	206	203	2.20
24	A	108	107	0.36
25	A	3091	3040	0.42
26	A	3078	3027	11.71
27	A	3002	2952	19.95
28	A	2999	2950	20.91
29	A	2812	2766	7.89
30	A	1493	1468	1.06
31	A	1466	1442	0.99
32	A	1452	1428	2.46
33	A	1380	1357	26.46
34	A	1343	1321	32.63
35	A	1273	1252	1.61
36	A	1176	1156	0.54
37	A	1074	1056	0.19
38	A	1048	1030	25.64
39	A	942	926	0.26
40	A	789	776	0.05
41	A	545	536	33.52
42	A	421	414	75.91
43	A	338	333	3.15
44	A	242	238	0.01
45	A	138	135	0.10

Unscaled Zero Point Vibrational Energy (zpe) 32759.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 32219.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.25562	0.06682	0.05850

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.187	-0.161	0.000
O2	1.071	-0.855	0.000
H3	1.766	-0.141	0.000
C4	-0.260	-0.205	2.480
C5	-0.260	-0.205	-2.480
C6	-0.260	0.653	1.217
C7	-0.260	0.653	-1.217
H8	0.658	-0.811	2.532
H9	0.658	-0.811	-2.532
H10	0.583	1.392	-1.247
H11	0.583	1.392	1.247
H12	-1.194	1.241	-1.150
H13	-1.194	1.241	1.150
H14	-1.123	-0.890	2.477
H15	-1.123	-0.890	-2.477
H16	-0.316	0.431	3.379
H17	-0.316	0.431	-3.379

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4368	1.9536	2.4811	2.4811	1.4667	1.4667	2.7469	2.7469	2.1357	2.1357	2.0746	2.0746	2.7466	2.7466	3.4330	3.4330
O2	1.4368		0.9969	2.8885	2.8885	2.3513	2.3513	2.5656	2.5656	2.6155	2.6155	3.2935	3.2935	3.3092	3.3092	3.8724	3.8724
H3	1.9536	0.9969		3.2028	3.2028	2.4934	2.4934	2.8439	2.8439	2.3026	2.3026	3.4633	3.4633	3.8788	3.8788	4.0098	4.0098
C4	2.4811	2.8885	3.2028		4.9594	1.5263	3.7953	1.1010	5.1307	4.1410	2.1859	4.0174	2.1748	1.1023	5.0781	1.1029	5.8934
C5	2.4811	2.8885	3.2028	4.9594		3.7953	1.5263	5.1307	1.1010	2.1859	4.1410	2.1748	4.0174	5.0781	1.1023	5.8934	1.1029
C6	1.4667	2.3513	2.4934	1.5263	3.7953		2.4346	2.1711	4.1281	2.7073	1.1212	2.6122	1.1056	2.1715	4.0961	2.1738	4.6020
C7	1.4667	2.3513	2.4934	3.7953	1.5263	2.4346		4.1281	2.1711	1.1212	2.7073	1.1056	2.6122	4.0961	2.1715	4.6020	2.1738
H8	2.7469	2.5656	2.8439	1.1010	5.1307	2.1711	4.1281		5.0634	4.3745	2.5509	4.6040	3.0898	1.7830	5.3166	1.7911	6.1178
H9	2.7469	2.5656	2.8439	5.1307	1.1010	4.1281	2.1711	5.0634		2.5509	4.3745	3.0898	4.6040	5.3166	1.7830	6.1178	1.7911
H10	2.1357	2.6155	2.3026	4.1410	2.1859	2.7073	1.1212	4.3745	2.5509		2.4942	1.7862	2.9882	4.6894	3.1036	4.8095	2.5051
H11	2.1357	2.6155	2.3026	2.1859	4.1410	1.1212	2.7073	2.5509	4.3745	2.4942		2.9882	1.7862	3.1036	4.6894	2.5051	4.8095
H12	2.0746	3.2935	3.4633	4.0174	2.1748	2.6122	1.1056	4.6040	3.0898	1.7862	2.9882		2.3007	4.2082	2.5119	4.6843	2.5287
H13	2.0746	3.2935	3.4633	2.1748	4.0174	1.1056	2.6122	3.0898	4.6040	2.9882	1.7862	2.3007		2.5119	4.2082	2.5287	4.6843
H14	2.7466	3.3092	3.8788	1.1023	5.0781	2.1715	4.0961	1.7830	5.3166	4.6894	3.1036	4.2082	2.5119		4.9546	1.7922	6.0577
H15	2.7466	3.3092	3.8788	5.0781	1.1023	4.0961	2.1715	5.3166	1.7830	3.1036	4.6894	2.5119	4.2082	4.9546		6.0577	1.7922
H16	3.4330	3.8724	4.0098	1.1029	5.8934	2.1738	4.6020	1.7911	6.1178	4.8095	2.5051	4.6843	2.5287	1.7922	6.0577		6.7581
H17	3.4330	3.8724	4.0098	5.8934	1.1029	4.6020	2.1738	6.1178	1.7911	2.5051	4.8095	2.5287	4.6843	6.0577	1.7922	6.7581

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.346	N1	C6	C4	111.973
N1	C6	H11	110.528	N1	C6	H13	106.673
N1	C7	C5	111.973	N1	C7	H10	110.528
N1	C7	H12	106.673	O2	N1	C6	108.152
O2	N1	C7	108.152	C4	C6	H11	110.375
C4	C6	H13	110.423	C5	C7	H10	110.375
C5	C7	H12	110.423	C6	N1	C7	112.196
C6	C4	H8	110.404	C6	C4	H14	110.362
C6	C4	H16	110.505	C7	C5	H9	110.404
C7	C5	H15	110.362	C7	C5	H17	110.505
H8	C4	H14	108.050	H8	C4	H16	108.729
H9	C5	H15	108.050	H9	C5	H17	108.729
H10	C7	H12	106.673	H11	C6	H13	106.673
H14	C4	H16	108.725	H15	C5	H17	108.725

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.140
2	O	-0.478
3	H	0.353
4	C	-0.479
5	C	-0.479
6	C	-0.158
7	C	-0.158
8	H	0.177
9	H	0.177
10	H	0.110
11	H	0.110
12	H	0.157
13	H	0.157
14	H	0.172
15	H	0.172
16	H	0.153
17	H	0.153

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

	x	y	z	Total
	0.284	2.143	0.000	2.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.714	0.546	0.000
y	0.546	-41.022	0.000
z	0.000	0.000	-37.448

Traceless
	x	y	z
x	2.521	0.546	0.000
y	0.546	-3.941	0.000
z	0.000	0.000	1.420

Polar
3z²-r²	2.839
x²-y²	4.308
xy	0.546
xz	0.000
yz	0.000

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

	x	y	z
x	8.154	-0.203	0.000
y	-0.203	7.781	0.000
z	0.000	0.000	10.039

<r²> (average value of r²) Å²

<r²>	212.419
(<r²>)^1/2	14.575

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

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

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)