CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-288.856453
Energy at 298.15K	-288.869868
Nuclear repulsion energy	264.054132

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3366	9.05
2	A	3167	3030	37.49
3	A	3149	3013	36.01
4	A	3096	2962	39.33
5	A	3073	2940	3.51
6	A	2917	2791	158.96
7	A	1538	1472	10.57
8	A	1516	1450	1.55
9	A	1510	1444	21.18
10	A	1457	1393	35.60
11	A	1442	1380	19.36
12	A	1410	1349	0.16
13	A	1323	1266	3.11
14	A	1200	1148	0.85
15	A	1179	1128	14.05
16	A	1097	1049	2.31
17	A	973	931	17.01
18	A	835	799	2.92
19	A	792	758	17.48
20	A	461	441	4.54
21	A	428	410	0.10
22	A	211	202	2.34
23	A	209	200	0.23
24	A	110	105	0.39
25	A	3166	3029	0.18
26	A	3149	3013	13.45
27	A	3085	2952	0.06
28	A	3072	2939	43.32
29	A	2905	2779	7.05
30	A	1535	1469	0.46
31	A	1510	1444	1.26
32	A	1502	1437	2.84
33	A	1429	1367	29.49
34	A	1395	1335	26.05
35	A	1315	1258	2.07
36	A	1218	1166	1.31
37	A	1109	1061	2.56
38	A	1089	1042	23.37
39	A	967	926	0.33
40	A	813	778	0.01
41	A	560	535	34.11
42	A	435	416	87.18
43	A	347	332	3.86
44	A	245	234	0.00
45	A	138	133	0.16

Unscaled Zero Point Vibrational Energy (zpe) 33796.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 32333.0 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 B3PW91/6-31G*

A	B	C
0.25802	0.06740	0.05914

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.227	0.000
O2	-1.343	-0.228	0.000
H3	-1.298	-1.210	0.000
C4	0.027	0.343	2.466
C5	0.027	0.343	-2.466
C6	0.652	-0.250	1.213
C7	0.652	-0.250	-1.213
H8	-1.030	0.073	2.537
H9	-1.030	0.073	-2.537
H10	0.630	-1.360	-1.259
H11	0.630	-1.360	1.259
H12	1.707	0.042	-1.142
H13	1.707	0.042	1.142
H14	0.097	1.435	2.445
H15	0.097	1.435	-2.445
H16	0.542	-0.024	3.361
H17	0.542	-0.024	-3.361

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4178	1.9356	2.4692	2.4692	1.4571	1.4571	2.7420	2.7420	2.1215	2.1215	2.0615	2.0615	2.7290	2.7290	3.4134	3.4134
O2	1.4178		0.9825	2.8786	2.8786	2.3345	2.3345	2.5737	2.5737	2.6002	2.6002	3.2674	3.2674	3.2892	3.2892	3.8588	3.8588
H3	1.9356	0.9825		3.2014	3.2014	2.4885	2.4885	2.8551	2.8551	2.3077	2.3077	3.4490	3.4490	3.8625	3.8625	4.0107	4.0107
C4	2.4692	2.8786	3.2014		4.9326	1.5205	3.7788	1.0931	5.1206	4.1406	2.1730	3.9911	2.1598	1.0945	5.0316	1.0955	5.8613
C5	2.4692	2.8786	3.2014	4.9326		3.7788	1.5205	5.1206	1.0931	2.1730	4.1406	2.1598	3.9911	5.0316	1.0945	5.8613	1.0955
C6	1.4571	2.3345	2.4885	1.5205	3.7788		2.4262	2.1639	4.1220	2.7103	1.1115	2.5968	1.0969	2.1595	4.0653	2.1623	4.5807
C7	1.4571	2.3345	2.4885	3.7788	1.5205	2.4262		4.1220	2.1639	1.1115	2.7103	1.0969	2.5968	4.0653	2.1595	4.5807	2.1623
H8	2.7420	2.5737	2.8551	1.0931	5.1206	2.1639	4.1220		5.0734	4.3838	2.5378	4.5846	3.0713	1.7705	5.2860	1.7774	6.1041
H9	2.7420	2.5737	2.8551	5.1206	1.0931	4.1220	2.1639	5.0734		2.5378	4.3838	3.0713	4.5846	5.2860	1.7705	6.1041	1.7774
H10	2.1215	2.6002	2.3077	4.1406	2.1730	2.7103	1.1115	4.3838	2.5378		2.5186	1.7716	2.9816	4.6710	3.0828	4.8102	2.4919
H11	2.1215	2.6002	2.3077	2.1730	4.1406	1.1115	2.7103	2.5378	4.3838	2.5186		2.9816	1.7716	3.0828	4.6710	2.4919	4.8102
H12	2.0615	3.2674	3.4490	3.9911	2.1598	2.5968	1.0969	4.5846	3.0713	1.7716	2.9816		2.2835	4.1706	2.4956	4.6511	2.5067
H13	2.0615	3.2674	3.4490	2.1598	3.9911	1.0969	2.5968	3.0713	4.5846	2.9816	1.7716	2.2835		2.4956	4.1706	2.5067	4.6511
H14	2.7290	3.2892	3.8625	1.0945	5.0316	2.1595	4.0653	1.7705	5.2860	4.6710	3.0828	4.1706	2.4956		4.8896	1.7794	6.0027
H15	2.7290	3.2892	3.8625	5.0316	1.0945	4.0653	2.1595	5.2860	1.7705	3.0828	4.6710	2.4956	4.1706	4.8896		6.0027	1.7794
H16	3.4134	3.8588	4.0107	1.0955	5.8613	2.1623	4.5807	1.7774	6.1041	4.8102	2.4919	4.6511	2.5067	1.7794	6.0027		6.7215
H17	3.4134	3.8588	4.0107	5.8613	1.0955	4.5807	2.1623	6.1041	1.7774	2.4919	4.8102	2.5067	4.6511	6.0027	1.7794	6.7215

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.070	N1	C6	C4	112.029
N1	C6	H11	110.649	N1	C6	H13	106.795
N1	C7	C5	112.029	N1	C7	H10	110.649
N1	C7	H12	106.795	O2	N1	C6	108.583
O2	N1	C7	108.583	C4	C6	H11	110.331
C4	C6	H13	110.163	C5	C7	H10	110.331
C5	C7	H12	110.163	C6	N1	C7	112.721
C6	C4	H8	110.708	C6	C4	H14	110.279
C6	C4	H16	110.441	C7	C5	H9	110.708
C7	C5	H15	110.279	C7	C5	H17	110.441
H8	C4	H14	108.058	H8	C4	H16	108.606
H9	C5	H15	108.058	H9	C5	H17	108.606
H10	C7	H12	106.676	H11	C6	H13	106.676
H14	C4	H16	108.679	H15	C5	H17	108.679

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.161	-0.191
2	O	-0.513	-0.426
3	H	0.376	0.370
4	C	-0.505	-0.204
5	C	-0.505	-0.204
6	C	-0.169	0.055
7	C	-0.169	0.055
8	H	0.188	0.075
9	H	0.188	0.075
10	H	0.121	0.009
11	H	0.121	0.009
12	H	0.169	0.063
13	H	0.169	0.063
14	H	0.182	0.070
15	H	0.182	0.070
16	H	0.162	0.055
17	H	0.162	0.055

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

	x	y	z	Total
	1.453	-1.766	0.000	2.287
CHELPG
AIM
ESP	1.422	-1.778	0.000	2.277

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.435	2.186	0.000
y	2.186	-37.690	0.000
z	0.000	0.000	-37.213

Traceless
	x	y	z
x	-1.984	2.186	0.000
y	2.186	0.635	0.000
z	0.000	0.000	1.349

Polar
3z²-r²	2.698
x²-y²	-1.746
xy	2.186
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>	210.445
(<r²>)^1/2	14.507

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)