CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-288.876326
Energy at 298.15K	-288.889747
Nuclear repulsion energy	263.986035

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3416	6.56
2	A	3157	3046	29.74
3	A	3142	3032	29.97
4	A	3086	2978	36.48
5	A	3056	2949	4.67
6	A	2900	2798	162.25
7	A	1485	1433	11.36
8	A	1460	1409	3.45
9	A	1453	1402	23.84
10	A	1421	1371	33.81
11	A	1406	1357	19.62
12	A	1368	1321	0.39
13	A	1292	1246	3.29
14	A	1183	1141	3.05
15	A	1156	1116	13.38
16	A	1096	1058	2.55
17	A	963	929	17.42
18	A	825	796	2.61
19	A	789	761	18.28
20	A	453	437	4.32
21	A	426	411	0.27
22	A	213	206	0.14
23	A	209	202	2.22
24	A	111	107	0.31
25	A	3156	3045	0.44
26	A	3142	3032	11.88
27	A	3076	2969	0.17
28	A	3056	2949	43.38
29	A	2887	2786	6.87
30	A	1482	1430	0.19
31	A	1452	1402	1.28
32	A	1447	1396	1.05
33	A	1389	1340	39.69
34	A	1364	1316	15.90
35	A	1287	1242	2.59
36	A	1204	1161	1.88
37	A	1094	1055	3.28
38	A	1072	1034	19.48
39	A	964	931	0.42
40	A	804	776	0.01
41	A	558	538	33.69
42	A	421	406	87.04
43	A	345	333	1.99
44	A	247	238	0.06
45	A	140	135	0.04

Unscaled Zero Point Vibrational Energy (zpe) 33387.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 32219.2 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 B3PW91/cc-pVDZ

A	B	C
0.25759	0.06742	0.05919

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.224	0.000
O2	-1.347	-0.208	0.000
H3	-1.317	-1.189	0.000
C4	0.037	0.346	2.465
C5	0.037	0.346	-2.465
C6	0.645	-0.261	1.212
C7	0.645	-0.261	-1.212
H8	-1.032	0.099	2.535
H9	-1.032	0.099	-2.535
H10	0.600	-1.377	-1.260
H11	0.600	-1.377	1.260
H12	1.711	0.007	-1.135
H13	1.711	0.007	1.135
H14	0.130	1.442	2.444
H15	0.130	1.442	-2.444
H16	0.544	-0.034	3.365
H17	0.544	-0.034	-3.365

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4139	1.9307	2.4682	2.4682	1.4564	1.4564	2.7394	2.7394	2.1235	2.1235	2.0651	2.0651	2.7340	2.7340	3.4184	3.4184
O2	1.4139		0.9815	2.8802	2.8802	2.3322	2.3322	2.5723	2.5723	2.5970	2.5970	3.2690	3.2690	3.2977	3.2977	3.8636	3.8636
H3	1.9307	0.9815		3.2033	3.2033	2.4855	2.4855	2.8570	2.8570	2.3013	2.3013	3.4478	3.4478	3.8712	3.8712	4.0146	4.0146
C4	2.4682	2.8802	3.2033		4.9298	1.5189	3.7763	1.0991	5.1183	4.1422	2.1766	3.9849	2.1651	1.1005	5.0307	1.1007	5.8642
C5	2.4682	2.8802	3.2033	4.9298		3.7763	1.5189	5.1183	1.0991	2.1766	4.1422	2.1651	3.9849	5.0307	1.1005	5.8642	1.1007
C6	1.4564	2.3322	2.4855	1.5189	3.7763		2.4248	2.1656	4.1208	2.7126	1.1177	2.5923	1.1024	2.1640	4.0664	2.1669	4.5841
C7	1.4564	2.3322	2.4855	3.7763	1.5189	2.4248		4.1208	2.1656	1.1177	2.7126	1.1024	2.5923	4.0664	2.1640	4.5841	2.1669
H8	2.7394	2.5723	2.8570	1.0991	5.1183	2.1656	4.1208		5.0690	4.3861	2.5431	4.5827	3.0811	1.7784	5.2859	1.7862	6.1078
H9	2.7394	2.5723	2.8570	5.1183	1.0991	4.1208	2.1656	5.0690		2.5431	4.3861	3.0811	4.5827	5.2859	1.7784	6.1078	1.7862
H10	2.1235	2.5970	2.3013	4.1422	2.1766	2.7126	1.1177	4.3861	2.5431		2.5194	1.7795	2.9810	4.6782	3.0936	4.8160	2.4977
H11	2.1235	2.5970	2.3013	2.1766	4.1422	1.1177	2.7126	2.5431	4.3861	2.5194		2.9810	1.7795	3.0936	4.6782	2.4977	4.8160
H12	2.0651	3.2690	3.4478	3.9849	2.1651	2.5923	1.1024	4.5827	3.0811	1.7795	2.9810		2.2702	4.1676	2.5045	4.6493	2.5174
H13	2.0651	3.2690	3.4478	2.1651	3.9849	1.1024	2.5923	3.0811	4.5827	2.9810	1.7795	2.2702		2.5045	4.1676	2.5174	4.6493
H14	2.7340	3.2977	3.8712	1.1005	5.0307	2.1640	4.0664	1.7784	5.2859	4.6782	3.0936	4.1676	2.5045		4.8881	1.7884	6.0079
H15	2.7340	3.2977	3.8712	5.0307	1.1005	4.0664	2.1640	5.2859	1.7784	3.0936	4.6782	2.5045	4.1676	4.8881		6.0079	1.7884
H16	3.4184	3.8636	4.0146	1.1007	5.8642	2.1669	4.5841	1.7862	6.1078	4.8160	2.4977	4.6493	2.5174	1.7884	6.0079		6.7300
H17	3.4184	3.8636	4.0146	5.8642	1.1007	4.5841	2.1669	6.1078	1.7862	2.4977	4.8160	2.5174	4.6493	6.0079	1.7884	6.7300

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.004	N1	C6	C4	112.093
N1	C6	H11	110.475	N1	C6	H13	106.800
N1	C7	C5	112.093	N1	C7	H10	110.475
N1	C7	H12	106.800	O2	N1	C6	108.679
O2	N1	C7	108.679	C4	C6	H11	110.358
C4	C6	H13	110.360	C5	C7	H10	110.358
C5	C7	H12	110.360	C6	N1	C7	112.708
C6	C4	H8	110.605	C6	C4	H14	110.390
C6	C4	H16	110.607	C7	C5	H9	110.605
C7	C5	H15	110.390	C7	C5	H17	110.607
H8	C4	H14	107.903	H8	C4	H16	108.583
H9	C5	H15	107.903	H9	C5	H17	108.583
H10	C7	H12	106.551	H11	C6	H13	106.551
H14	C4	H16	108.675	H15	C5	H17	108.675

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.178
2	O	-0.216
3	H	0.144
4	C	-0.058
5	C	-0.058
6	C	0.004
7	C	0.004
8	H	0.052
9	H	0.052
10	H	-0.002
11	H	-0.002
12	H	0.040
13	H	0.040
14	H	0.051
15	H	0.051
16	H	0.038
17	H	0.038

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

	x	y	z	Total
	1.326	-1.617	0.000	2.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.437	2.167	0.000
y	2.167	-38.096	0.000
z	0.000	0.000	-37.633

Traceless
	x	y	z
x	-1.572	2.167	0.000
y	2.167	0.439	0.000
z	0.000	0.000	1.133

Polar
3z²-r²	2.266
x²-y²	-1.341
xy	2.167
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>	210.630
(<r²>)^1/2	14.513

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)