CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-288.725081
Energy at 298.15K	-288.738444
Nuclear repulsion energy	262.580933

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3208	18.83
2	A	3187	3040	33.39
3	A	3169	3022	34.21
4	A	3111	2967	32.19
5	A	3082	2939	2.65
6	A	2922	2787	161.15
7	A	1553	1481	15.23
8	A	1533	1462	1.03
9	A	1527	1456	22.78
10	A	1459	1392	8.02
11	A	1436	1369	15.70
12	A	1395	1330	31.26
13	A	1312	1251	6.25
14	A	1207	1151	0.06
15	A	1181	1126	13.43
16	A	1099	1048	5.64
17	A	935	891	9.90
18	A	851	812	4.76
19	A	740	706	19.54
20	A	433	413	2.17
21	A	418	399	4.59
22	A	223	213	0.94
23	A	203	194	2.53
24	A	108	103	0.45
25	A	3186	3039	0.19
26	A	3169	3022	14.68
27	A	3102	2958	0.60
28	A	3081	2939	45.50
29	A	2913	2778	6.79
30	A	1551	1479	2.56
31	A	1528	1458	1.95
32	A	1520	1450	3.70
33	A	1454	1387	21.31
34	A	1398	1333	28.53
35	A	1319	1258	1.11
36	A	1224	1168	1.28
37	A	1128	1075	0.72
38	A	1107	1056	29.78
39	A	983	938	0.23
40	A	834	796	0.00
41	A	541	516	20.36
42	A	390	372	132.55
43	A	340	324	0.03
44	A	254	242	0.23
45	A	138	132	0.14

Unscaled Zero Point Vibrational Energy (zpe) 33803.5 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 32238.4 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 B1B95/6-31G

A	B	C
0.25153	0.06721	0.05876

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.182	-0.132	0.000
O2	1.098	-0.835	0.000
H3	1.813	-0.145	0.000
C4	-0.268	-0.227	2.462
C5	-0.268	-0.227	-2.462
C6	-0.268	0.661	1.231
C7	-0.268	0.661	-1.231
H8	0.641	-0.830	2.493
H9	0.641	-0.830	-2.493
H10	0.563	1.395	-1.279
H11	0.563	1.395	1.279
H12	-1.199	1.234	-1.168
H13	-1.199	1.234	1.168
H14	-1.122	-0.907	2.434
H15	-1.122	-0.907	-2.434
H16	-0.325	0.375	3.373
H17	-0.325	0.375	-3.373

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4603	1.9951	2.4657	2.4657	1.4669	1.4669	2.7162	2.7162	2.1262	2.1262	2.0648	2.0648	2.7220	2.7220	3.4141	3.4141
O2	1.4603		0.9941	2.8808	2.8808	2.3709	2.3709	2.5341	2.5341	2.6261	2.6261	3.3046	3.3046	3.2949	3.2949	3.8559	3.8559
H3	1.9951	0.9941		3.2252	3.2252	2.5491	2.5491	2.8382	2.8382	2.3603	2.3603	3.5125	3.5125	3.8885	3.8885	4.0276	4.0276
C4	2.4657	2.8808	3.2252		4.9247	1.5183	3.7989	1.0913	5.0737	4.1615	2.1734	4.0224	2.1627	1.0921	5.0164	1.0933	5.8669
C5	2.4657	2.8808	3.2252	4.9247		3.7989	1.5183	5.0737	1.0913	2.1734	4.1615	2.1627	4.0224	5.0164	1.0921	5.8669	1.0933
C6	1.4669	2.3709	2.5491	1.5183	3.7989		2.4623	2.1543	4.1130	2.7438	1.1097	2.6362	1.0946	2.1531	4.0770	2.1619	4.6137
C7	1.4669	2.3709	2.5491	3.7989	1.5183	2.4623		4.1130	2.1543	1.1097	2.7438	1.0946	2.6362	4.0770	2.1531	4.6137	2.1619
H8	2.7162	2.5341	2.8382	1.0913	5.0737	2.1543	4.1130		4.9853	4.3794	2.5356	4.5874	3.0659	1.7660	5.2331	1.7776	6.0658
H9	2.7162	2.5341	2.8382	5.0737	1.0913	4.1130	2.1543	4.9853		2.5356	4.3794	3.0659	4.5874	5.2331	1.7660	6.0658	1.7776
H10	2.1262	2.6261	2.3603	4.1615	2.1734	2.7438	1.1097	4.3794	2.5356		2.5574	1.7723	3.0190	4.6822	3.0781	4.8446	2.4933
H11	2.1262	2.6261	2.3603	2.1734	4.1615	1.1097	2.7438	2.5356	4.3794	2.5574		3.0190	1.7723	3.0781	4.6822	2.4933	4.8446
H12	2.0648	3.3046	3.5125	4.0224	2.1627	2.6362	1.0946	4.5874	3.0659	1.7723	3.0190		2.3357	4.1909	2.4889	4.7035	2.5230
H13	2.0648	3.3046	3.5125	2.1627	4.0224	1.0946	2.6362	3.0659	4.5874	3.0190	1.7723	2.3357		2.4889	4.1909	2.5230	4.7035
H14	2.7220	3.2949	3.8885	1.0921	5.0164	2.1531	4.0770	1.7660	5.2331	4.6822	3.0781	4.1909	2.4889		4.8677	1.7781	6.0001
H15	2.7220	3.2949	3.8885	5.0164	1.0921	4.0770	2.1531	5.2331	1.7660	3.0781	4.6822	2.4889	4.1909	4.8677		6.0001	1.7781
H16	3.4141	3.8559	4.0276	1.0933	5.8669	2.1619	4.6137	1.7776	6.0658	4.8446	2.4933	4.7035	2.5230	1.7781	6.0001		6.7465
H17	3.4141	3.8559	4.0276	5.8669	1.0933	4.6137	2.1619	6.0658	1.7776	2.4933	4.8446	2.5230	4.7035	6.0001	1.7781	6.7465

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.222	N1	C6	C4	111.365
N1	C6	H11	110.447	N1	C6	H13	106.523
N1	C7	C5	111.365	N1	C7	H10	110.447
N1	C7	H12	106.523	O2	N1	C6	108.182
O2	N1	C7	108.182	C4	C6	H11	110.624
C4	C6	H13	110.684	C5	C7	H10	110.624
C5	C7	H12	110.684	C6	N1	C7	114.127
C6	C4	H8	110.216	C6	C4	H14	110.074
C6	C4	H16	110.696	C7	C5	H9	110.216
C7	C5	H15	110.074	C7	C5	H17	110.696
H8	C4	H14	107.971	H8	C4	H16	108.921
H9	C5	H15	107.971	H9	C5	H17	108.921
H10	C7	H12	107.032	H11	C6	H13	107.032
H14	C4	H16	108.903	H15	C5	H17	108.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.222
2	O	-0.480
3	H	0.338
4	C	-0.439
5	C	-0.439
6	C	-0.164
7	C	-0.164
8	H	0.178
9	H	0.178
10	H	0.118
11	H	0.118
12	H	0.169
13	H	0.169
14	H	0.173
15	H	0.173
16	H	0.146
17	H	0.146

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

	x	y	z	Total
	0.323	2.777	0.000	2.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.563	0.823	0.000
y	0.823	-41.498	0.000
z	0.000	0.000	-36.824

Traceless
	x	y	z
x	2.598	0.823	0.000
y	0.823	-4.805	0.000
z	0.000	0.000	2.207

Polar
3z²-r²	4.414
x²-y²	4.935
xy	0.823
xz	0.000
yz	0.000

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

	x	y	z
x	7.944	-0.210	0.000
y	-0.210	7.433	0.000
z	0.000	0.000	9.216

<r²> (average value of r²) Å²

<r²>	211.675
(<r²>)^1/2	14.549

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)