CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-287.298806
Energy at 298.15K	-287.312353
HF Energy	-287.298806
Nuclear repulsion energy	262.329183

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3150	15.50
2	A'	3197	3030	17.39
3	A'	3173	3007	25.20
4	A'	3131	2967	24.05
5	A'	3098	2936	1.99
6	A'	2969	2814	117.51
7	A'	1582	1500	17.19
8	A'	1564	1482	3.18
9	A'	1554	1473	27.57
10	A'	1466	1389	14.02
11	A'	1461	1384	35.01
12	A'	1433	1359	11.73
13	A'	1345	1275	7.54
14	A'	1215	1152	0.36
15	A'	1190	1127	12.24
16	A'	1075	1019	2.12
17	A'	974	923	8.63
18	A'	872	827	5.83
19	A'	759	719	14.06
20	A'	455	432	3.41
21	A'	430	408	0.40
22	A'	224	212	1.42
23	A'	213	202	1.38
24	A'	121	115	0.52
25	A"	3197	3030	0.80
26	A"	3173	3007	11.53
27	A"	3122	2959	0.19
28	A"	3097	2936	31.39
29	A"	2961	2806	2.44
30	A"	1581	1498	3.54
31	A"	1555	1474	4.38
32	A"	1549	1469	1.71
33	A"	1461	1385	34.96
34	A"	1407	1334	22.44
35	A"	1342	1272	0.77
36	A"	1219	1155	0.00
37	A"	1124	1066	3.15
38	A"	1103	1045	32.57
39	A"	965	915	0.88
40	A"	850	806	0.09
41	A"	535	507	18.11
42	A"	448	425	125.89
43	A"	360	341	10.48
44	A"	249	236	0.16
45	A"	151	143	0.35

Unscaled Zero Point Vibrational Energy (zpe) 34136.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 32354.9 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 wB97X-D/3-21G*

A	B	C
0.25324	0.06755	0.05894

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.213	-0.116	0.000
O2	1.025	-0.905	0.000
H3	1.782	-0.247	0.000
C4	-0.247	-0.220	2.463
C5	-0.247	-0.220	-2.463
C6	-0.247	0.689	1.237
C7	-0.247	0.689	-1.237
H8	0.649	-0.842	2.451
H9	0.649	-0.842	-2.451
H10	0.620	1.380	-1.272
H11	0.620	1.380	1.272
H12	-1.155	1.301	-1.211
H13	-1.155	1.301	1.211
H14	-1.121	-0.875	2.430
H15	-1.121	-0.875	-2.430
H16	-0.271	0.369	3.386
H17	-0.271	0.369	-3.386

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4680	1.9997	2.4651	2.4651	1.4767	1.4767	2.6973	2.6973	2.1333	2.1333	2.0882	2.0882	2.7031	2.7031	3.4208	3.4208
O2	1.4680		1.0026	2.8557	2.8557	2.3857	2.3857	2.4802	2.4802	2.6463	2.6463	3.3291	3.3291	3.2425	3.2425	3.8425	3.8425
H3	1.9997	1.0026		3.1916	3.1916	2.5551	2.5551	2.7647	2.7647	2.3704	2.3704	3.5341	3.5341	3.8380	3.8380	4.0073	4.0073
C4	2.4651	2.8557	3.1916		4.9255	1.5257	3.8099	1.0915	5.0331	4.1547	2.1742	4.0779	2.1682	1.0929	5.0133	1.0947	5.8780
C5	2.4651	2.8557	3.1916	4.9255		3.8099	1.5257	5.0331	1.0915	2.1742	4.1547	2.1682	4.0779	5.0133	1.0929	5.8780	1.0947
C6	1.4767	2.3857	2.5551	1.5257	3.8099		2.4744	2.1496	4.0925	2.7436	1.1093	2.6814	1.0944	2.1527	4.0817	2.1724	4.6341
C7	1.4767	2.3857	2.5551	3.8099	1.5257	2.4744		4.0925	2.1496	1.1093	2.7436	1.0944	2.6814	4.0817	2.1527	4.6341	2.1724
H8	2.6973	2.4802	2.7647	1.0915	5.0331	2.1496	4.0925		4.9013	4.3358	2.5151	4.6099	3.0629	1.7706	5.1920	1.7850	6.0312
H9	2.6973	2.4802	2.7647	5.0331	1.0915	4.0925	2.1496	4.9013		2.5151	4.3358	3.0629	4.6099	5.1920	1.7706	6.0312	1.7850
H10	2.1333	2.6463	2.3704	4.1547	2.1742	2.7436	1.1093	4.3358	2.5151		2.5449	1.7775	3.0533	4.6718	3.0752	4.8492	2.5064
H11	2.1333	2.6463	2.3704	2.1742	4.1547	1.1093	2.7436	2.5151	4.3358	2.5449		3.0533	1.7775	3.0752	4.6718	2.5064	4.8492
H12	2.0882	3.3291	3.5341	4.0779	2.1682	2.6814	1.0944	4.6099	3.0629	1.7775	3.0533		2.4217	4.2417	2.4943	4.7727	2.5258
H13	2.0882	3.3291	3.5341	2.1682	4.0779	1.0944	2.6814	3.0629	4.6099	3.0533	1.7775	2.4217		2.4943	4.2417	2.5258	4.7727
H14	2.7031	3.2425	3.8380	1.0929	5.0133	2.1527	4.0817	1.7706	5.1920	4.6718	3.0752	4.2417	2.4943		4.8603	1.7843	6.0079
H15	2.7031	3.2425	3.8380	5.0133	1.0929	4.0817	2.1527	5.1920	1.7706	3.0752	4.6718	2.4943	4.2417	4.8603		6.0079	1.7843
H16	3.4208	3.8425	4.0073	1.0947	5.8780	2.1724	4.6341	1.7850	6.0312	4.8492	2.5064	4.7727	2.5258	1.7843	6.0079		6.7715
H17	3.4208	3.8425	4.0073	5.8780	1.0947	4.6341	2.1724	6.0312	1.7850	2.5064	4.8492	2.5258	4.7727	6.0079	1.7843	6.7715

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.546	N1	C6	C4	110.374
N1	C6	H11	110.362	N1	C6	H13	107.695
N1	C7	C5	110.374	N1	C7	H10	110.362
N1	C7	H12	107.695	O2	N1	C6	108.222
O2	N1	C7	108.222	C4	C6	H11	110.200
C4	C6	H13	110.610	C5	C7	H10	110.200
C5	C7	H12	110.610	C6	N1	C7	113.821
C6	C4	H8	109.316	C6	C4	H14	109.476
C6	C4	H16	110.933	C7	C5	H9	109.316
C7	C5	H15	109.476	C7	C5	H17	110.933
H8	C4	H14	108.305	H8	C4	H16	109.468
H9	C5	H15	108.305	H9	C5	H17	109.468
H10	C7	H12	107.530	H11	C6	H13	107.530
H14	C4	H16	109.299	H15	C5	H17	109.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.261
2	O	-0.436
3	H	0.336
4	C	-0.609
5	C	-0.609
6	C	-0.263
7	C	-0.263
8	H	0.232
9	H	0.232
10	H	0.170
11	H	0.170
12	H	0.226
13	H	0.226
14	H	0.227
15	H	0.227
16	H	0.198
17	H	0.198

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

	x	y	z	Total
	0.623	2.643	0.000	2.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.242	0.465	0.000
y	0.465	-40.988	0.000
z	0.000	0.000	-37.078

Traceless
	x	y	z
x	2.791	0.465	0.000
y	0.465	-4.328	0.000
z	0.000	0.000	1.537

Polar
3z²-r²	3.074
x²-y²	4.746
xy	0.465
xz	0.000
yz	0.000

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

	x	y	z
x	7.353	-0.234	0.000
y	-0.234	6.949	0.000
z	0.000	0.000	8.683

<r²> (average value of r²) Å²

<r²>	210.531
(<r²>)^1/2	14.510

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)