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	-287.242504
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	3083	20.41
2	A	3187	3049	16.68
3	A	3166	3029	26.37
4	A	3114	2980	26.49
5	A	3089	2955	1.84
6	A	2945	2817	121.13
7	A	1576	1508	14.04
8	A	1552	1484	6.20
9	A	1543	1477	23.07
10	A	1453	1390	11.27
11	A	1432	1370	34.60
12	A	1404	1343	14.51
13	A	1321	1264	8.68
14	A	1198	1146	0.50
15	A	1176	1126	10.44
16	A	1063	1017	2.69
17	A	955	914	8.05
18	A	863	826	5.38
19	A	749	717	13.52
20	A	440	421	2.45
21	A	429	410	1.41
22	A	243	233	0.31
23	A	212	202	2.21
24	A	123	118	0.36
25	A	3186	3048	0.87
26	A	3166	3029	10.82
27	A	3106	2972	0.12
28	A	3089	2955	34.46
29	A	2937	2810	1.99
30	A	1575	1506	3.68
31	A	1547	1480	4.11
32	A	1536	1469	2.54
33	A	1449	1386	33.30
34	A	1380	1320	25.81
35	A	1324	1267	0.20
36	A	1203	1151	0.14
37	A	1114	1065	4.74
38	A	1082	1035	31.76
39	A	962	921	0.69
40	A	843	806	0.33
41	A	529	506	30.61
42	A	452	432	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 0.9567) Zero Point Vibrational Energy (zpe) 32403.2 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 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)