CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-288.846624
Energy at 298.15K	-288.859798
Nuclear repulsion energy	261.016332

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3385	3366	12.44
2	A	3060	3043	39.21
3	A	3041	3024	39.89
4	A	2983	2966	40.46
5	A	2976	2960	5.15
6	A	2812	2796	146.44
7	A	1477	1469	4.89
8	A	1451	1443	2.35
9	A	1445	1437	13.67
10	A	1391	1383	35.85
11	A	1374	1367	10.28
12	A	1359	1351	0.08
13	A	1266	1259	2.52
14	A	1142	1136	1.75
15	A	1122	1116	8.92
16	A	1021	1016	2.99
17	A	888	883	9.97
18	A	806	802	1.36
19	A	721	717	18.64
20	A	442	439	3.49
21	A	410	407	0.11
22	A	206	205	0.43
23	A	204	203	1.61
24	A	110	109	0.28
25	A	3059	3042	0.26
26	A	3041	3024	12.96
27	A	2976	2960	39.54
28	A	2969	2953	6.30
29	A	2797	2782	7.72
30	A	1475	1467	0.50
31	A	1449	1441	0.95
32	A	1433	1425	1.62
33	A	1364	1357	6.93
34	A	1329	1322	46.27
35	A	1260	1253	1.34
36	A	1159	1152	0.37
37	A	1057	1051	0.12
38	A	1028	1022	25.28
39	A	918	913	0.00
40	A	784	780	0.00
41	A	524	521	23.71
42	A	403	400	73.27
43	A	334	332	3.58
44	A	235	234	0.01
45	A	138	138	0.04

Unscaled Zero Point Vibrational Energy (zpe) 32410.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 32232.2 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 BLYP/6-31G(2df,p)

A	B	C
0.25096	0.06598	0.05776

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.178	-0.159	0.000
O2	1.107	-0.838	0.000
H3	1.788	-0.120	0.000
C4	-0.270	-0.214	2.494
C5	-0.270	-0.214	-2.494
C6	-0.270	0.654	1.227
C7	-0.270	0.654	-1.227
H8	0.655	-0.804	2.554
H9	0.655	-0.804	-2.554
H10	0.560	1.401	-1.268
H11	0.560	1.401	1.268
H12	-1.210	1.226	-1.154
H13	-1.210	1.226	1.154
H14	-1.121	-0.911	2.483
H15	-1.121	-0.911	-2.483
H16	-0.344	0.419	3.392
H17	-0.344	0.419	-3.392

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4532	1.9659	2.4963	2.4963	1.4748	1.4748	2.7629	2.7629	2.1419	2.1419	2.0779	2.0779	2.7601	2.7601	3.4447	3.4447
O2	1.4532		0.9893	2.9163	2.9163	2.3721	2.3721	2.5941	2.5941	2.6308	2.6308	3.3110	3.3110	3.3363	3.3363	3.8974	3.8974
H3	1.9659	0.9893		3.2344	3.2344	2.5175	2.5175	2.8765	2.8765	2.3300	2.3300	3.4831	3.4831	3.9048	3.9048	4.0422	4.0422
C4	2.4963	2.9163	3.2344		4.9880	1.5357	3.8209	1.0986	5.1660	4.1777	2.1907	4.0336	2.1802	1.1004	5.0968	1.1010	5.9202
C5	2.4963	2.9163	3.2344	4.9880		3.8209	1.5357	5.1660	1.0986	2.1907	4.1777	2.1802	4.0336	5.0968	1.1004	5.9202	1.1010
C6	1.4748	2.3721	2.5175	1.5357	3.8209		2.4541	2.1777	4.1568	2.7340	1.1176	2.6236	1.1032	2.1797	4.1153	2.1787	4.6254
C7	1.4748	2.3721	2.5175	3.8209	1.5357	2.4541		4.1568	2.1777	1.1176	2.7340	1.1032	2.6236	4.1153	2.1797	4.6254	2.1787
H8	2.7629	2.5941	2.8765	1.0986	5.1660	2.1777	4.1568		5.1084	4.4140	2.5543	4.6212	3.0920	1.7804	5.3417	1.7876	6.1521
H9	2.7629	2.5941	2.8765	5.1660	1.0986	4.1568	2.1777	5.1084		2.5543	4.4140	3.0920	4.6212	5.3417	1.7804	6.1521	1.7876
H10	2.1419	2.6308	2.3300	4.1777	2.1907	2.7340	1.1176	4.4140	2.5543		2.5369	1.7827	3.0059	4.7163	3.1061	4.8477	2.5082
H11	2.1419	2.6308	2.3300	2.1907	4.1777	1.1176	2.7340	2.5543	4.4140	2.5369		3.0059	1.7827	3.1061	4.7163	2.5082	4.8477
H12	2.0779	3.3110	3.4831	4.0336	2.1802	2.6236	1.1032	4.6212	3.0920	1.7827	3.0059		2.3089	4.2197	2.5184	4.6979	2.5313
H13	2.0779	3.3110	3.4831	2.1802	4.0336	1.1032	2.6236	3.0920	4.6212	3.0059	1.7827	2.3089		2.5184	4.2197	2.5313	4.6979
H14	2.7601	3.3363	3.9048	1.1004	5.0968	2.1797	4.1153	1.7804	5.3417	4.7163	3.1061	4.2197	2.5184		4.9652	1.7888	6.0730
H15	2.7601	3.3363	3.9048	5.0968	1.1004	4.1153	2.1797	5.3417	1.7804	3.1061	4.7163	2.5184	4.2197	4.9652		6.0730	1.7888
H16	3.4447	3.8974	4.0422	1.1010	5.9202	2.1787	4.6254	1.7876	6.1521	4.8477	2.5082	4.6979	2.5313	1.7888	6.0730		6.7836
H17	3.4447	3.8974	4.0422	5.9202	1.1010	4.6254	2.1787	6.1521	1.7876	2.5082	4.8477	2.5313	4.6979	6.0730	1.7888	6.7836

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.623	N1	C6	C4	112.013
N1	C6	H11	110.673	N1	C6	H13	106.520
N1	C7	C5	112.013	N1	C7	H10	110.673
N1	C7	H12	106.520	O2	N1	C6	108.220
O2	N1	C7	108.220	C4	C6	H11	110.318
C4	C6	H13	110.337	C5	C7	H10	110.318
C5	C7	H12	110.337	C6	N1	C7	112.610
C6	C4	H8	110.412	C6	C4	H14	110.467
C6	C4	H16	110.355	C7	C5	H9	110.412
C7	C5	H15	110.467	C7	C5	H17	110.355
H8	C4	H14	108.125	H8	C4	H16	108.720
H9	C5	H15	108.125	H9	C5	H17	108.720
H10	C7	H12	106.784	H11	C6	H13	106.784
H14	C4	H16	108.699	H15	C5	H17	108.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	0.038
2	O	-0.378
3	H	0.245
4	C	-0.341
5	C	-0.341
6	C	-0.069
7	C	-0.069
8	H	0.117
9	H	0.117
10	H	0.050
11	H	0.050
12	H	0.088
13	H	0.088
14	H	0.110
15	H	0.110
16	H	0.093
17	H	0.093

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

	x	y	z	Total
	0.195	1.995	0.000	2.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.880	0.653	0.000
y	0.653	-40.900	0.000
z	0.000	0.000	-37.887

Traceless
	x	y	z
x	2.514	0.653	0.000
y	0.653	-3.517	0.000
z	0.000	0.000	1.003

Polar
3z²-r²	2.006
x²-y²	4.020
xy	0.653
xz	0.000
yz	0.000

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

	x	y	z
x	8.422	-0.242	0.000
y	-0.242	8.077	0.000
z	0.000	0.000	10.641

<r²> (average value of r²) Å²

<r²>	214.915
(<r²>)^1/2	14.660

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)