CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-288.865889
Energy at 298.15K	-288.878955
Nuclear repulsion energy	259.881234

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3384	13.09
2	A	3054	3048	42.17
3	A	3034	3029	40.11
4	A	2994	2989	33.94
5	A	2970	2964	4.48
6	A	2825	2820	164.18
7	A	1448	1445	8.35
8	A	1425	1422	4.01
9	A	1421	1418	13.67
10	A	1368	1366	21.47
11	A	1349	1346	27.99
12	A	1338	1335	1.10
13	A	1252	1249	3.62
14	A	1128	1126	1.03
15	A	1111	1109	10.61
16	A	1022	1020	4.40
17	A	876	874	10.97
18	A	798	797	1.49
19	A	710	709	23.33
20	A	444	443	3.36
21	A	408	407	0.10
22	A	204	203	2.43
23	A	198	198	0.06
24	A	105	105	0.37
25	A	3053	3047	0.05
26	A	3034	3029	12.13
27	A	2980	2975	0.00
28	A	2969	2963	55.90
29	A	2811	2805	8.91
30	A	1445	1442	1.06
31	A	1423	1420	0.47
32	A	1412	1409	0.87
33	A	1349	1346	11.31
34	A	1312	1309	30.22
35	A	1248	1246	1.96
36	A	1147	1145	2.36
37	A	1050	1048	1.81
38	A	1021	1019	22.74
39	A	916	914	0.00
40	A	774	772	0.11
41	A	515	514	14.70
42	A	359	359	91.43
43	A	328	328	1.41
44	A	228	227	0.00
45	A	126	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32183.1 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 32122.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.24523	0.06539	0.05730

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.147	-0.169	0.000
O2	1.184	-0.774	0.000
H3	1.832	-0.025	0.000
C4	-0.292	-0.229	2.501
C5	-0.292	-0.229	-2.501
C6	-0.292	0.636	1.231
C7	-0.292	0.636	-1.231
H8	0.661	-0.773	2.609
H9	0.661	-0.773	-2.609
H10	0.511	1.415	-1.289
H11	0.511	1.415	1.289
H12	-1.257	1.169	-1.136
H13	-1.257	1.169	1.136
H14	-1.113	-0.967	2.464
H15	-1.113	-0.967	-2.464
H16	-0.433	0.412	3.392
H17	-0.433	0.412	-3.392

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4616	1.9838	2.5061	2.5061	1.4784	1.4784	2.7975	2.7975	2.1451	2.1451	2.0771	2.0771	2.7646	2.7646	3.4528	3.4528
O2	1.4616		0.9910	2.9550	2.9550	2.3841	2.3841	2.6613	2.6613	2.6280	2.6280	3.3204	3.3204	3.3739	3.3739	3.9400	3.9400
H3	1.9838	0.9910		3.2877	3.2877	2.5426	2.5426	2.9564	2.9564	2.3406	2.3406	3.5010	3.5010	3.9536	3.9536	4.1016	4.1016
C4	2.5061	2.9550	3.2877		5.0024	1.5362	3.8315	1.1029	5.2271	4.2082	2.1946	4.0145	2.1790	1.1046	5.0866	1.1057	5.9292
C5	2.5061	2.9550	3.2877	5.0024		3.8315	1.5362	5.2271	1.1029	2.1946	4.2082	2.1790	4.0145	5.0866	1.1046	5.9292	1.1057
C6	1.4784	2.3841	2.5426	1.5362	3.8315		2.4630	2.1893	4.2008	2.7573	1.1202	2.6118	1.1063	2.1824	4.1112	2.1763	4.6307
C7	1.4784	2.3841	2.5426	3.8315	1.5362	2.4630		4.2008	2.1893	1.1202	2.7573	1.1063	2.6118	4.1112	2.1824	4.6307	2.1763
H8	2.7975	2.6613	2.9564	1.1029	5.2271	2.1893	4.2008		5.2188	4.4727	2.5602	4.6348	3.1018	1.7901	5.3782	1.7923	6.2139
H9	2.7975	2.6613	2.9564	5.2271	1.1029	4.2008	2.1893	5.2188		2.5602	4.4727	3.1018	4.6348	5.3782	1.7901	6.2139	1.7923
H10	2.1451	2.6280	2.3406	4.2082	2.1946	2.7573	1.1202	4.4727	2.5602		2.5773	1.7913	3.0109	4.7323	3.1132	4.8788	2.5140
H11	2.1451	2.6280	2.3406	2.1946	4.2082	1.1202	2.7573	2.5602	4.4727	2.5773		3.0109	1.7913	3.1132	4.7323	2.5140	4.8788
H12	2.0771	3.3204	3.5010	4.0145	2.1790	2.6118	1.1063	4.6348	3.1018	1.7913	3.0109		2.2726	4.1891	2.5196	4.6642	2.5178
H13	2.0771	3.3204	3.5010	2.1790	4.0145	1.1063	2.6118	3.1018	4.6348	3.0109	1.7913	2.2726		2.5196	4.1891	2.5178	4.6642
H14	2.7646	3.3739	3.9536	1.1046	5.0866	2.1824	4.1112	1.7901	5.3782	4.7323	3.1132	4.1891	2.5196		4.9284	1.7953	6.0542
H15	2.7646	3.3739	3.9536	5.0866	1.1046	4.1112	2.1824	5.3782	1.7901	3.1132	4.7323	2.5196	4.1891	4.9284		6.0542	1.7953
H16	3.4528	3.9400	4.1016	1.1057	5.9292	2.1763	4.6307	1.7923	6.2139	4.8788	2.5140	4.6642	2.5178	1.7953	6.0542		6.7832
H17	3.4528	3.9400	4.1016	5.9292	1.1057	4.6307	2.1763	6.2139	1.7923	2.5140	4.8788	2.5178	4.6642	6.0542	1.7953	6.7832

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.380	N1	C6	C4	112.459
N1	C6	H11	110.517	N1	C6	H13	106.055
N1	C7	C5	112.459	N1	C7	H10	110.517
N1	C7	H12	106.055	O2	N1	C6	108.370
O2	N1	C7	108.370	C4	C6	H11	110.435
C4	C6	H13	110.028	C5	C7	H10	110.435
C5	C7	H12	110.028	C6	N1	C7	112.814
C6	C4	H8	111.042	C6	C4	H14	110.400
C6	C4	H16	109.856	C7	C5	H9	111.042
C7	C5	H15	110.400	C7	C5	H17	109.856
H8	C4	H14	108.367	H8	C4	H16	108.483
H9	C5	H15	108.367	H9	C5	H17	108.483
H10	C7	H12	107.122	H11	C6	H13	107.122
H14	C4	H16	108.628	H15	C5	H17	108.628

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.076
2	O	-0.433
3	H	0.089
4	C	1.082
5	C	1.082
6	C	1.271
7	C	1.271
8	H	-0.316
9	H	-0.316
10	H	-0.542
11	H	-0.542
12	H	-0.661
13	H	-0.661
14	H	-0.322
15	H	-0.322
16	H	-0.303
17	H	-0.303

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

	x	y	z	Total
	-0.120	2.217	0.000	2.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.663	0.831	0.000
y	0.831	-42.633	0.000
z	0.000	0.000	-39.101

Traceless
	x	y	z
x	2.204	0.831	0.000
y	0.831	-3.751	0.000
z	0.000	0.000	1.547

Polar
3z²-r²	3.094
x²-y²	3.970
xy	0.831
xz	0.000
yz	0.000

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

	x	y	z
x	10.494	0.013	0.000
y	0.013	10.276	0.000
z	0.000	0.000	12.888

<r²> (average value of r²) Å²

<r²>	217.802
(<r²>)^1/2	14.758

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)