CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-288.829796
Energy at 298.15K	-288.843307
Nuclear repulsion energy	265.030562

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3407	6.08
2	A	3172	3048	27.22
3	A	3157	3034	29.54
4	A	3097	2977	37.14
5	A	3070	2951	4.81
6	A	2901	2789	161.62
7	A	1483	1425	11.30
8	A	1458	1401	0.69
9	A	1453	1397	25.02
10	A	1424	1368	45.41
11	A	1407	1352	14.92
12	A	1366	1313	0.14
13	A	1285	1236	3.11
14	A	1188	1142	3.66
15	A	1157	1112	13.80
16	A	1104	1061	2.52
17	A	962	925	18.02
18	A	825	793	2.43
19	A	797	766	17.76
20	A	448	431	4.18
21	A	428	411	0.57
22	A	233	224	0.30
23	A	208	200	1.86
24	A	116	112	0.27
25	A	3171	3048	1.15
26	A	3157	3034	11.68
27	A	3087	2967	0.10
28	A	3069	2950	41.13
29	A	2891	2779	5.23
30	A	1480	1423	0.18
31	A	1454	1398	1.54
32	A	1444	1388	0.56
33	A	1392	1338	38.42
34	A	1363	1311	17.93
35	A	1287	1237	2.32
36	A	1206	1159	1.69
37	A	1096	1053	1.63
38	A	1076	1034	20.25
39	A	969	931	0.43
40	A	805	774	0.04
41	A	559	537	36.70
42	A	427	410	84.78
43	A	354	340	0.78
44	A	268	257	0.16
45	A	144	139	0.06

Unscaled Zero Point Vibrational Energy (zpe) 33490.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 32190.7 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 B1B95/cc-pVDZ

A	B	C
0.26079	0.06806	0.05973

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.174	-0.158	0.000
O2	1.070	-0.824	0.000
H3	1.750	-0.118	0.000
C4	-0.262	-0.212	2.455
C5	-0.262	-0.212	-2.455
C6	-0.262	0.645	1.207
C7	-0.262	0.645	-1.207
H8	0.651	-0.818	2.498
H9	0.651	-0.818	-2.498
H10	0.576	1.382	-1.239
H11	0.576	1.382	1.239
H12	-1.192	1.229	-1.135
H13	-1.192	1.229	1.135
H14	-1.121	-0.896	2.449
H15	-1.121	-0.896	-2.449
H16	-0.314	0.412	3.357
H17	-0.314	0.412	-3.357

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4112	1.9247	2.4569	2.4569	1.4523	1.4523	2.7128	2.7128	2.1141	2.1141	2.0604	2.0604	2.7270	2.7270	3.4077	3.4077
O2	1.4112		0.9805	2.8589	2.8589	2.3213	2.3213	2.5330	2.5330	2.5778	2.5778	3.2581	3.2581	3.2862	3.2862	3.8356	3.8356
H3	1.9247	0.9805		3.1752	3.1752	2.4670	2.4670	2.8175	2.8175	2.2723	2.2723	3.4285	3.4285	3.8527	3.8527	3.9762	3.9762
C4	2.4569	2.8589	3.1752		4.9095	1.5141	3.7607	1.0970	5.0729	4.1096	2.1724	3.9781	2.1641	1.0982	5.0248	1.0983	5.8452
C5	2.4569	2.8589	3.1752	4.9095		3.7607	1.5141	5.0729	1.0970	2.1724	4.1096	2.1641	3.9781	5.0248	1.0982	5.8452	1.0983
C6	1.4523	2.3213	2.4670	1.5141	3.7607		2.4138	2.1549	4.0871	2.6886	1.1160	2.5862	1.1002	2.1578	4.0591	2.1631	4.5699
C7	1.4523	2.3213	2.4670	3.7607	1.5141	2.4138		4.0871	2.1549	1.1160	2.6886	1.1002	2.5862	4.0591	2.1578	4.5699	2.1631
H8	2.7128	2.5330	2.8175	1.0970	5.0729	2.1549	4.0871		4.9966	4.3377	2.5357	4.5592	3.0736	1.7749	5.2554	1.7843	6.0604
H9	2.7128	2.5330	2.8175	5.0729	1.0970	4.0871	2.1549	4.9966		2.5357	4.3377	3.0736	4.5592	5.2554	1.7749	6.0604	1.7843
H10	2.1141	2.5778	2.2723	4.1096	2.1724	2.6886	1.1160	4.3377	2.5357		2.4788	1.7775	2.9639	4.6551	3.0872	4.7809	2.4931
H11	2.1141	2.5778	2.2723	2.1724	4.1096	1.1160	2.6886	2.5357	4.3377	2.4788		2.9639	1.7775	3.0872	4.6551	2.4931	4.7809
H12	2.0604	3.2581	3.4285	3.9781	2.1641	2.5862	1.1002	4.5592	3.0736	1.7775	2.9639		2.2695	4.1666	2.4993	4.6486	2.5247
H13	2.0604	3.2581	3.4285	2.1641	3.9781	1.1002	2.5862	3.0736	4.5592	2.9639	1.7775	2.2695		2.4993	4.1666	2.5247	4.6486
H14	2.7270	3.2862	3.8527	1.0982	5.0248	2.1578	4.0591	1.7749	5.2554	4.6551	3.0872	4.1666	2.4993		4.8971	1.7854	6.0054
H15	2.7270	3.2862	3.8527	5.0248	1.0982	4.0591	2.1578	5.2554	1.7749	3.0872	4.6551	2.4993	4.1666	4.8971		6.0054	1.7854
H16	3.4077	3.8356	3.9762	1.0983	5.8452	2.1631	4.5699	1.7843	6.0604	4.7809	2.4931	4.6486	2.5247	1.7854	6.0054		6.7135
H17	3.4077	3.8356	3.9762	5.8452	1.0983	4.5699	2.1631	6.0604	1.7843	2.4931	4.7809	2.5247	4.6486	6.0054	1.7854	6.7135

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.764	N1	C6	C4	111.822
N1	C6	H11	110.118	N1	C6	H13	106.839
N1	C7	C5	111.822	N1	C7	H10	110.118
N1	C7	H12	106.839	O2	N1	C6	108.309
O2	N1	C7	108.309	C4	C6	H11	110.469
C4	C6	H13	110.756	C5	C7	H10	110.469
C5	C7	H12	110.756	C6	N1	C7	112.402
C6	C4	H8	110.215	C6	C4	H14	110.372
C6	C4	H16	110.788	C7	C5	H9	110.215
C7	C5	H15	110.372	C7	C5	H17	110.788
H8	C4	H14	107.906	H8	C4	H16	108.740
H9	C5	H15	107.906	H9	C5	H17	108.740
H10	C7	H12	106.649	H11	C6	H13	106.649
H14	C4	H16	108.748	H15	C5	H17	108.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.177
2	O	-0.210
3	H	0.141
4	C	-0.018
5	C	-0.018
6	C	0.019
7	C	0.019
8	H	0.040
9	H	0.040
10	H	-0.013
11	H	-0.013
12	H	0.029
13	H	0.029
14	H	0.040
15	H	0.040
16	H	0.026
17	H	0.026

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

	x	y	z	Total
	0.230	2.059	0.000	2.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.691	0.561	0.000
y	0.561	-40.984	0.000
z	0.000	0.000	-37.663

Traceless
	x	y	z
x	2.632	0.561	0.000
y	0.561	-3.807	0.000
z	0.000	0.000	1.175

Polar
3z²-r²	2.350
x²-y²	4.293
xy	0.561
xz	0.000
yz	0.000

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

	x	y	z
x	8.221	-0.118	0.000
y	-0.118	8.009	0.000
z	0.000	0.000	10.179

<r²> (average value of r²) Å²

<r²>	208.876
(<r²>)^1/2	14.453

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)