CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-287.281384
Energy at 298.15K	-287.294837
Nuclear repulsion energy	261.935236

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3105	21.12
2	A	3173	3050	19.37
3	A	3151	3029	27.86
4	A	3101	2981	26.92
5	A	3076	2957	1.96
6	A	2936	2822	122.28
7	A	1575	1514	13.87
8	A	1548	1488	2.72
9	A	1540	1481	25.40
10	A	1446	1390	11.36
11	A	1436	1380	33.58
12	A	1407	1352	11.59
13	A	1322	1270	8.25
14	A	1196	1149	0.74
15	A	1173	1128	10.01
16	A	1058	1017	2.26
17	A	953	916	7.80
18	A	859	826	5.83
19	A	741	712	13.77
20	A	442	425	2.90
21	A	419	403	0.67
22	A	218	210	0.17
23	A	212	204	2.53
24	A	115	111	0.44
25	A	3172	3049	0.60
26	A	3151	3029	11.08
27	A	3091	2972	0.10
28	A	3075	2956	36.28
29	A	2926	2812	3.16
30	A	1574	1513	3.29
31	A	1541	1482	3.11
32	A	1534	1475	2.45
33	A	1442	1386	31.13
34	A	1381	1327	28.27
35	A	1328	1276	0.49
36	A	1201	1154	0.12
37	A	1110	1067	3.68
38	A	1079	1037	33.00
39	A	958	920	0.67
40	A	839	806	0.16
41	A	526	506	22.84
42	A	434	418	114.64
43	A	349	335	7.53
44	A	242	232	0.00
45	A	156	150	0.15

Unscaled Zero Point Vibrational Energy (zpe) 33717.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 32409.5 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 B3PW91/3-21G

A	B	C
0.25211	0.06742	0.05886

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.281	0.000
O2	-1.279	-0.477	0.000
H3	-0.996	-1.449	0.000
C4	-0.079	0.316	2.460
C5	-0.079	0.316	-2.460
C6	0.723	-0.116	1.234
C7	0.723	-0.116	-1.234
H8	-1.079	-0.119	2.392
H9	-1.079	-0.119	-2.392
H10	0.902	-1.211	-1.248
H11	0.902	-1.211	1.248
H12	1.698	0.385	-1.205
H13	1.698	0.385	1.205
H14	-0.178	1.406	2.468
H15	-0.178	1.406	-2.468
H16	0.409	-0.012	3.384
H17	0.409	-0.012	-3.384

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4874	1.9969	2.4620	2.4620	1.4842	1.4842	2.6546	2.6546	2.1439	2.1439	2.0849	2.0849	2.7180	2.7180	3.4215	3.4215
O2	1.4874		1.0120	2.8503	2.8503	2.3796	2.3796	2.4271	2.4271	2.6176	2.6176	3.3258	3.3258	3.2943	3.2943	3.8105	3.8105
H3	1.9969	1.0120		3.1641	3.1641	2.5012	2.5012	2.7383	2.7383	2.2841	2.2841	3.4750	3.4750	3.8618	3.8618	3.9360	3.9360
C4	2.4620	2.8503	3.1641		4.9209	1.5282	3.8049	1.0927	4.9736	4.1286	2.1825	4.0743	2.1769	1.0944	5.0485	1.0952	5.8743
C5	2.4620	2.8503	3.1641	4.9209		3.8049	1.5282	4.9736	1.0927	2.1825	4.1286	2.1769	4.0743	5.0485	1.0944	5.8743	1.0952
C6	1.4842	2.3796	2.5012	1.5282	3.8049		2.4673	2.1424	4.0490	2.7182	1.1091	2.6738	1.0964	2.1569	4.1026	2.1759	4.6298
C7	1.4842	2.3796	2.5012	3.8049	1.5282	2.4673		4.0490	2.1424	1.1091	2.7182	1.0964	2.6738	4.1026	2.1569	4.6298	2.1759
H8	2.6546	2.4271	2.7383	1.0927	4.9736	2.1424	4.0490		4.7843	4.2855	2.5345	4.5724	3.0619	1.7732	5.1730	1.7915	5.9659
H9	2.6546	2.4271	2.7383	4.9736	1.0927	4.0490	2.1424	4.7843		2.5345	4.2855	3.0619	4.5724	5.1730	1.7732	5.9659	1.7915
H10	2.1439	2.6176	2.2841	4.1286	2.1825	2.7182	1.1091	4.2855	2.5345		2.4960	1.7834	3.0326	4.6713	3.0823	4.8100	2.4985
H11	2.1439	2.6176	2.2841	2.1825	4.1286	1.1091	2.7182	2.5345	4.2855	2.4960		3.0326	1.7834	3.0823	4.6713	2.4985	4.8100
H12	2.0849	3.3258	3.4750	4.0743	2.1769	2.6738	1.0964	4.5724	3.0619	1.7834	3.0326		2.4103	4.2491	2.4814	4.7836	2.5629
H13	2.0849	3.3258	3.4750	2.1769	4.0743	1.0964	2.6738	3.0619	4.5724	3.0326	1.7834	2.4103		2.4814	4.2491	2.5629	4.7836
H14	2.7180	3.2943	3.8618	1.0944	5.0485	2.1569	4.1026	1.7732	5.1730	4.6713	3.0823	4.2491	2.4814		4.9360	1.7877	6.0503
H15	2.7180	3.2943	3.8618	5.0485	1.0944	4.1026	2.1569	5.1730	1.7732	3.0823	4.6713	2.4814	4.2491	4.9360		6.0503	1.7877
H16	3.4215	3.8105	3.9360	1.0952	5.8743	2.1759	4.6298	1.7915	5.9659	4.8100	2.4985	4.7836	2.5629	1.7877	6.0503		6.7686
H17	3.4215	3.8105	3.9360	5.8743	1.0952	4.6298	2.1759	5.9659	1.7915	2.4985	4.8100	2.5629	4.7836	6.0503	1.7877	6.7686

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	104.441	N1	C6	C4	109.619
N1	C6	H11	110.695	N1	C6	H13	106.823
N1	C7	C5	109.619	N1	C7	H10	110.695
N1	C7	H12	106.823	O2	N1	C6	106.408
O2	N1	C7	106.408	C4	C6	H11	110.688
C4	C6	H13	111.013	C5	C7	H10	110.688
C5	C7	H12	111.013	C6	N1	C7	112.449
C6	C4	H8	108.515	C6	C4	H14	109.545
C6	C4	H16	111.001	C7	C5	H9	108.515
C7	C5	H15	109.545	C7	C5	H17	111.001
H8	C4	H14	108.338	H8	C4	H16	109.932
H9	C5	H15	108.338	H9	C5	H17	109.932
H10	C7	H12	107.925	H11	C6	H13	107.925
H14	C4	H16	109.461	H15	C5	H17	109.461

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.250
2	O	-0.424
3	H	0.330
4	C	-0.615
5	C	-0.615
6	C	-0.278
7	C	-0.278
8	H	0.234
9	H	0.234
10	H	0.175
11	H	0.175
12	H	0.228
13	H	0.228
14	H	0.228
15	H	0.228
16	H	0.200
17	H	0.200

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

	x	y	z	Total
	1.989	-1.743	0.000	2.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.360	1.639	0.000
y	1.639	-37.065	0.000
z	0.000	0.000	-37.169

Traceless
	x	y	z
x	-3.243	1.639	0.000
y	1.639	1.700	0.000
z	0.000	0.000	1.543

Polar
3z²-r²	3.087
x²-y²	-3.295
xy	1.639
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	210.925
(<r²>)^1/2	14.523

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)