CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-287.228894
Energy at 298.15K	-287.242484
Nuclear repulsion energy	262.999390

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3077	20.41
2	A	3187	3043	16.68
3	A	3166	3024	26.37
4	A	3114	2974	26.49
5	A	3089	2950	1.84
6	A	2945	2812	121.13
7	A	1576	1505	14.04
8	A	1552	1482	6.20
9	A	1543	1474	23.07
10	A	1453	1387	11.27
11	A	1432	1368	34.60
12	A	1404	1341	14.51
13	A	1321	1262	8.68
14	A	1198	1144	0.50
15	A	1176	1123	10.44
16	A	1063	1015	2.69
17	A	955	912	8.05
18	A	863	824	5.38
19	A	749	715	13.52
20	A	440	420	2.45
21	A	429	409	1.41
22	A	243	232	0.31
23	A	212	202	2.21
24	A	123	117	0.36
25	A	3186	3042	0.87
26	A	3166	3023	10.82
27	A	3106	2966	0.12
28	A	3089	2949	34.46
29	A	2937	2805	1.99
30	A	1575	1504	3.68
31	A	1547	1477	4.11
32	A	1536	1466	2.54
33	A	1449	1384	33.30
34	A	1380	1318	25.81
35	A	1324	1265	0.20
36	A	1203	1148	0.14
37	A	1114	1063	4.74
38	A	1082	1033	31.76
39	A	962	919	0.69
40	A	843	805	0.33
41	A	529	505	30.61
42	A	452	431	108.40
43	A	371	355	2.62
44	A	267	255	1.29
45	A	168	161	0.19

Unscaled Zero Point Vibrational Energy (zpe) 33869.8 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 32342.3 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 B1B95/3-21G*

A	B	C
0.25556	0.06812	0.05945

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.270	-0.126	0.000
O2	0.985	-0.919	0.000
H3	1.719	-0.223	0.000
C4	-0.228	-0.217	2.448
C5	-0.228	-0.217	-2.448
C6	-0.228	0.699	1.230
C7	-0.228	0.699	-1.230
H8	0.605	-0.914	2.349
H9	0.605	-0.914	-2.349
H10	0.669	1.349	-1.226
H11	0.669	1.349	1.226
H12	-1.113	1.341	-1.214
H13	-1.113	1.341	1.214
H14	-1.156	-0.792	2.473
H15	-1.156	-0.792	-2.473
H16	-0.129	0.356	3.373
H17	-0.129	0.356	-3.373

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4853	1.9915	2.4503	2.4503	1.4816	1.4816	2.6281	2.6281	2.1356	2.1356	2.0827	2.0827	2.7093	2.7093	3.4103	3.4103
O2	1.4853		1.0115	2.8210	2.8210	2.3670	2.3670	2.3799	2.3799	2.5979	2.5979	3.3148	3.3148	3.2733	3.2733	3.7744	3.7744
H3	1.9915	1.0115		3.1277	3.1277	2.4800	2.4800	2.6903	2.6903	2.2530	2.2530	3.4553	3.4553	3.8341	3.8341	3.8892	3.8892
C4	2.4503	2.8210	3.1277		4.8964	1.5246	3.7904	1.0905	4.9189	4.0933	2.1798	4.0774	2.1764	1.0919	5.0404	1.0927	5.8503
C5	2.4503	2.8210	3.1277	4.8964		3.7904	1.5246	4.9189	1.0905	2.1798	4.0933	2.1764	4.0774	5.0404	1.0919	5.8503	1.0927
C6	1.4816	2.3670	2.4800	1.5246	3.7904		2.4594	2.1330	4.0132	2.6935	1.1072	2.6773	1.0940	2.1514	4.0976	2.1729	4.6166
C7	1.4816	2.3670	2.4800	3.7904	1.5246	2.4594		4.0132	2.1330	1.1072	2.6935	1.0940	2.6773	4.0976	2.1514	4.6166	2.1729
H8	2.6281	2.3799	2.6903	1.0905	4.9189	2.1330	4.0132		4.6986	4.2318	2.5277	4.5538	3.0543	1.7696	5.1348	1.7890	5.9075
H9	2.6281	2.3799	2.6903	4.9189	1.0905	4.0132	2.1330	4.6986		2.5277	4.2318	3.0543	4.5538	5.1348	1.7696	5.9075	1.7890
H10	2.1356	2.5979	2.2530	4.0933	2.1798	2.6935	1.1072	4.2318	2.5277		2.4515	1.7817	3.0210	4.6465	3.0768	4.7719	2.4965
H11	2.1356	2.5979	2.2530	2.1798	4.0933	1.1072	2.6935	2.5277	4.2318	2.4515		3.0210	1.7817	3.0768	4.6465	2.4965	4.7719
H12	2.0827	3.3148	3.4553	4.0774	2.1764	2.6773	1.0940	4.5538	3.0543	1.7817	3.0210		2.4280	4.2594	2.4771	4.7938	2.5693
H13	2.0827	3.3148	3.4553	2.1764	4.0774	1.0940	2.6773	3.0543	4.5538	3.0210	1.7817	2.4280		2.4771	4.2594	2.5693	4.7938
H14	2.7093	3.2733	3.8341	1.0919	5.0404	2.1514	4.0976	1.7696	5.1348	4.6465	3.0768	4.2594	2.4771		4.9451	1.7843	6.0452
H15	2.7093	3.2733	3.8341	5.0404	1.0919	4.0976	2.1514	5.1348	1.7696	3.0768	4.6465	2.4771	4.2594	4.9451		6.0452	1.7843
H16	3.4103	3.7744	3.8892	1.0927	5.8503	2.1729	4.6166	1.7890	5.9075	4.7719	2.4965	4.7938	2.5693	1.7843	6.0452		6.7461
H17	3.4103	3.7744	3.8892	5.8503	1.0927	4.6166	2.1729	5.9075	1.7890	2.4965	4.7719	2.5693	4.7938	6.0452	1.7843	6.7461

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	104.194	N1	C6	C4	109.184
N1	C6	H11	110.331	N1	C6	H13	106.963
N1	C7	C5	109.184	N1	C7	H10	110.331
N1	C7	H12	106.963	O2	N1	C6	105.847
O2	N1	C7	105.847	C4	C6	H11	110.840
C4	C6	H13	111.368	C5	C7	H10	110.840
C5	C7	H12	111.368	C6	N1	C7	112.199
C6	C4	H8	108.158	C6	C4	H14	109.513
C6	C4	H16	111.165	C7	C5	H9	108.158
C7	C5	H15	109.513	C7	C5	H17	111.165
H8	C4	H14	108.360	H8	C4	H16	110.063
H9	C5	H15	108.360	H9	C5	H17	110.063
H10	C7	H12	108.081	H11	C6	H13	108.081
H14	C4	H16	109.526	H15	C5	H17	109.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.251
2	O	-0.420
3	H	0.327
4	C	-0.599
5	C	-0.599
6	C	-0.275
7	C	-0.275
8	H	0.230
9	H	0.230
10	H	0.171
11	H	0.171
12	H	0.225
13	H	0.225
14	H	0.225
15	H	0.225
16	H	0.196
17	H	0.196

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

	x	y	z	Total
	0.643	2.558	0.000	2.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.525	0.323	0.000
y	0.323	-40.972	0.000
z	0.000	0.000	-37.141

Traceless
	x	y	z
x	2.531	0.323	0.000
y	0.323	-4.139	0.000
z	0.000	0.000	1.608

Polar
3z²-r²	3.216
x²-y²	4.447
xy	0.323
xz	0.000
yz	0.000

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

	x	y	z
x	7.393	-0.249	0.000
y	-0.249	7.020	0.000
z	0.000	0.000	8.966

<r²> (average value of r²) Å²

<r²>	208.970
(<r²>)^1/2	14.456

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)