CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-285.875608
Energy at 298.15K	-285.889244
Nuclear repulsion energy	264.884059

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3050	5.67
2	A	3095	3045	15.60
3	A	3023	2973	22.80
4	A	3007	2957	2.66
5	A	2980	2931	34.50
6	A	2805	2759	120.30
7	A	1522	1497	18.14
8	A	1483	1459	8.46
9	A	1475	1450	39.04
10	A	1394	1371	52.47
11	A	1388	1365	19.37
12	A	1361	1339	3.30
13	A	1278	1257	6.10
14	A	1159	1140	3.64
15	A	1152	1133	12.18
16	A	1076	1059	4.65
17	A	931	916	8.72
18	A	839	825	6.13
19	A	749	737	17.82
20	A	456	449	3.56
21	A	431	424	1.04
22	A	233	229	0.06
23	A	226	222	2.05
24	A	135	133	0.29
25	A	3101	3050	4.23
26	A	3095	3044	1.97
27	A	3015	2966	0.95
28	A	3006	2957	23.84
29	A	2792	2746	3.58
30	A	1521	1496	4.80
31	A	1477	1452	3.27
32	A	1466	1442	2.00
33	A	1377	1354	69.31
34	A	1332	1310	23.39
35	A	1283	1262	0.16
36	A	1184	1164	0.07
37	A	1092	1074	0.18
38	A	1068	1050	43.20
39	A	969	953	3.18
40	A	821	807	4.13
41	A	562	553	57.53
42	A	467	460	74.74
43	A	368	362	8.23
44	A	248	244	0.14
45	A	191	188	0.04

Unscaled Zero Point Vibrational Energy (zpe) 32865.4 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 32326.4 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 LSDA/3-21G

A	B	C
0.26138	0.06965	0.06062

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.298	-0.111	0.000
O2	0.901	-0.967	0.000
H3	1.682	-0.288	0.000
C4	-0.206	-0.202	2.425
C5	-0.206	-0.202	-2.425
C6	-0.206	0.702	1.213
C7	-0.206	0.702	-1.213
H8	0.573	-0.963	2.251
H9	0.573	-0.963	-2.251
H10	0.733	1.321	-1.181
H11	0.733	1.321	1.181
H12	-1.065	1.398	-1.211
H13	-1.065	1.398	1.211
H14	-1.177	-0.716	2.511
H15	-1.177	-0.716	-2.511
H16	0.002	0.357	3.352
H17	0.002	0.357	-3.352

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4729	1.9875	2.4285	2.4285	1.4638	1.4638	2.5601	2.5601	2.1233	2.1233	2.0817	2.0817	2.7283	2.7283	3.3979	3.3979
O2	1.4729		1.0346	2.7732	2.7732	2.3414	2.3414	2.2753	2.2753	2.5797	2.5797	3.3053	3.3053	3.2687	3.2687	3.7144	3.7144
H3	1.9875	1.0346		3.0741	3.0741	2.4523	2.4523	2.5991	2.5991	2.2092	2.2092	3.4429	3.4429	3.8287	3.8287	3.8045	3.8045
C4	2.4285	2.7732	3.0741		4.8502	1.5119	3.7491	1.1028	4.8017	4.0254	2.1788	4.0648	2.1843	1.1024	5.0570	1.1019	5.8079
C5	2.4285	2.7732	3.0741	4.8502		3.7491	1.5119	4.8017	1.1028	2.1788	4.0254	2.1843	4.0648	5.0570	1.1024	5.8079	1.1019
C6	1.4638	2.3414	2.4523	1.5119	3.7491		2.4267	2.1116	3.9225	2.6452	1.1246	2.6650	1.1058	2.1540	4.1020	2.1765	4.5833
C7	1.4638	2.3414	2.4523	3.7491	1.5119	2.4267		3.9225	2.1116	1.1246	2.6452	1.1058	2.6650	4.1020	2.1540	4.5833	2.1765
H8	2.5601	2.2753	2.5991	1.1028	4.8017	2.1116	3.9225		4.5030	4.1262	2.5276	4.5001	3.0563	1.7858	5.0797	1.8111	5.7853
H9	2.5601	2.2753	2.5991	4.8017	1.1028	3.9225	2.1116	4.5030		2.5276	4.1262	3.0563	4.5001	5.0797	1.7858	5.7853	1.8111
H10	2.1233	2.5797	2.2092	4.0254	2.1788	2.6452	1.1246	4.1262	2.5276		2.3621	1.8004	2.9941	4.6291	3.0929	4.6920	2.4857
H11	2.1233	2.5797	2.2092	2.1788	4.0254	1.1246	2.6452	2.5276	4.1262	2.3621		2.9941	1.8004	3.0929	4.6291	2.4857	4.6920
H12	2.0817	3.3053	3.4429	4.0648	2.1843	2.6650	1.1058	4.5001	3.0563	1.8004	2.9941		2.4228	4.2824	2.4843	4.8009	2.6087
H13	2.0817	3.3053	3.4429	2.1843	4.0648	1.1058	2.6650	3.0563	4.5001	2.9941	1.8004	2.4228		2.4843	4.2824	2.6087	4.8009
H14	2.7283	3.2687	3.8287	1.1024	5.0570	2.1540	4.1020	1.7858	5.0797	4.6291	3.0929	4.2824	2.4843		5.0220	1.8020	6.0759
H15	2.7283	3.2687	3.8287	5.0570	1.1024	4.1020	2.1540	5.0797	1.7858	3.0929	4.6291	2.4843	4.2824	5.0220		6.0759	1.8020
H16	3.3979	3.7144	3.8045	1.1019	5.8079	2.1765	4.5833	1.8111	5.7853	4.6920	2.4857	4.8009	2.6087	1.8020	6.0759		6.7043
H17	3.3979	3.7144	3.8045	5.8079	1.1019	4.5833	2.1765	5.7853	1.8111	2.4857	4.6920	2.6087	4.8009	6.0759	1.8020	6.7043

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	103.475	N1	C6	C4	109.388
N1	C6	H11	109.542	N1	C6	H13	107.401
N1	C7	C5	109.388	N1	C7	H10	109.542
N1	C7	H12	107.401	O2	N1	C6	105.747
O2	N1	C7	105.747	C4	C6	H11	110.596
C4	C6	H13	112.185	C5	C7	H10	110.596
C5	C7	H12	112.185	C6	N1	C7	111.976
C6	C4	H8	106.672	C6	C4	H14	109.973
C6	C4	H16	111.792	C7	C5	H9	106.672
C7	C5	H15	109.973	C7	C5	H17	111.792
H8	C4	H14	108.164	H8	C4	H16	110.471
H9	C5	H15	108.164	H9	C5	H17	110.471
H10	C7	H12	107.645	H11	C6	H13	107.645
H14	C4	H16	109.668	H15	C5	H17	109.668

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.211
2	O	-0.382
3	H	0.314
4	C	-0.627
5	C	-0.627
6	C	-0.298
7	C	-0.298
8	H	0.231
9	H	0.231
10	H	0.168
11	H	0.168
12	H	0.230
13	H	0.230
14	H	0.230
15	H	0.230
16	H	0.205
17	H	0.205

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

	x	y	z	Total
	0.696	2.313	0.000	2.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.878	-0.113	0.000
y	-0.113	-41.179	0.000
z	0.000	0.000	-37.682

Traceless
	x	y	z
x	2.552	-0.113	0.000
y	-0.113	-3.899	0.000
z	0.000	0.000	1.347

Polar
3z²-r²	2.694
x²-y²	4.301
xy	-0.113
xz	0.000
yz	0.000

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

	x	y	z
x	7.607	-0.214	0.000
y	-0.214	7.243	0.000
z	0.000	0.000	9.407

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: LSDA/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: LSDA/3-21G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)