CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-288.919710
Energy at 298.15K	-288.933159
Nuclear repulsion energy	265.078607

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3473	3.46
2	A	3173	3029	31.38
3	A	3158	3015	29.90
4	A	3099	2959	34.84
5	A	3075	2936	3.99
6	A	2923	2790	139.80
7	A	1516	1447	10.34
8	A	1492	1424	2.28
9	A	1486	1419	22.87
10	A	1450	1384	45.53
11	A	1428	1364	7.00
12	A	1393	1330	0.49
13	A	1312	1253	3.35
14	A	1202	1148	2.88
15	A	1175	1122	12.78
16	A	1104	1054	1.85
17	A	982	937	18.28
18	A	827	790	2.67
19	A	800	763	13.61
20	A	454	433	4.02
21	A	428	408	0.24
22	A	213	203	0.85
23	A	209	199	1.43
24	A	113	108	0.31
25	A	3172	3028	0.33
26	A	3157	3014	12.05
27	A	3088	2948	0.09
28	A	3075	2936	38.49
29	A	2912	2780	5.61
30	A	1512	1443	0.24
31	A	1486	1419	1.11
32	A	1476	1409	2.12
33	A	1406	1343	30.65
34	A	1383	1321	19.52
35	A	1305	1246	1.71
36	A	1218	1163	1.82
37	A	1104	1054	4.82
38	A	1084	1035	18.35
39	A	967	923	0.41
40	A	805	769	0.00
41	A	558	533	29.63
42	A	430	410	82.05
43	A	346	331	3.57
44	A	244	233	0.00
45	A	140	134	0.08

Unscaled Zero Point Vibrational Energy (zpe) 33757.8 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 32228.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.26077	0.06791	0.05956

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.166	-0.154	0.000
O2	1.072	-0.825	0.000
H3	1.756	-0.134	0.000
C4	-0.263	-0.213	2.459
C5	-0.263	-0.213	-2.459
C6	-0.263	0.646	1.207
C7	-0.263	0.646	-1.207
H8	0.656	-0.797	2.522
H9	0.656	-0.797	-2.522
H10	0.560	1.388	-1.251
H11	0.560	1.388	1.251
H12	-1.196	1.215	-1.138
H13	-1.196	1.215	1.138
H14	-1.106	-0.907	2.443
H15	-1.106	-0.907	-2.443
H16	-0.341	0.412	3.351
H17	-0.341	0.412	-3.351

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4075	1.9222	2.4614	2.4614	1.4516	1.4516	2.7288	2.7288	2.1140	2.1140	2.0564	2.0564	2.7234	2.7234	3.4035	3.4035
O2	1.4075		0.9723	2.8638	2.8638	2.3241	2.3241	2.5557	2.5557	2.5925	2.5925	3.2549	3.2549	3.2732	3.2732	3.8416	3.8416
H3	1.9222	0.9723		3.1826	3.1826	2.4786	2.4786	2.8300	2.8300	2.3047	2.3047	3.4390	3.4390	3.8412	3.8412	3.9910	3.9910
C4	2.4614	2.8638	3.1826		4.9176	1.5175	3.7653	1.0907	5.0980	4.1229	2.1678	3.9801	2.1571	1.0921	5.0216	1.0925	5.8443
C5	2.4614	2.8638	3.1826	4.9176		3.7653	1.5175	5.0980	1.0907	2.1678	4.1229	2.1571	3.9801	5.0216	1.0921	5.8443	1.0925
C6	1.4516	2.3241	2.4786	1.5175	3.7653		2.4148	2.1571	4.1026	2.6962	1.1092	2.5869	1.0947	2.1558	4.0552	2.1581	4.5655
C7	1.4516	2.3241	2.4786	3.7653	1.5175	2.4148		4.1026	2.1571	1.1092	2.6962	1.0947	2.5869	4.0552	2.1558	4.5655	2.1581
H8	2.7288	2.5557	2.8300	1.0907	5.0980	2.1571	4.1026		5.0430	4.3603	2.5297	4.5678	3.0645	1.7665	5.2686	1.7735	6.0785
H9	2.7288	2.5557	2.8300	5.0980	1.0907	4.1026	2.1571	5.0430		2.5297	4.3603	3.0645	4.5678	5.2686	1.7665	6.0785	1.7735
H10	2.1140	2.5925	2.3047	4.1229	2.1678	2.6962	1.1092	4.3603	2.5297		2.5010	1.7678	2.9690	4.6564	3.0763	4.7897	2.4854
H11	2.1140	2.5925	2.3047	2.1678	4.1229	1.1092	2.6962	2.5297	4.3603	2.5010		2.9690	1.7678	3.0763	4.6564	2.4854	4.7897
H12	2.0564	3.2549	3.4390	3.9801	2.1571	2.5869	1.0947	4.5678	3.0645	1.7678	2.9690		2.2750	4.1628	2.4929	4.6395	2.5052
H13	2.0564	3.2549	3.4390	2.1571	3.9801	1.0947	2.5869	3.0645	4.5678	2.9690	1.7678	2.2750		2.4929	4.1628	2.5052	4.6395
H14	2.7234	3.2732	3.8412	1.0921	5.0216	2.1558	4.0552	1.7665	5.2686	4.6564	3.0763	4.1628	2.4929		4.8854	1.7754	5.9915
H15	2.7234	3.2732	3.8412	5.0216	1.0921	4.0552	2.1558	5.2686	1.7665	3.0763	4.6564	2.4929	4.1628	4.8854		5.9915	1.7754
H16	3.4035	3.8416	3.9910	1.0925	5.8443	2.1581	4.5655	1.7735	6.0785	4.7897	2.4854	4.6395	2.5052	1.7754	5.9915		6.7029
H17	3.4035	3.8416	3.9910	5.8443	1.0925	4.5655	2.1581	6.0785	1.7735	2.4854	4.7897	2.5052	4.6395	5.9915	1.7754	6.7029

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.305	N1	C6	C4	111.971
N1	C6	H11	110.573	N1	C6	H13	106.886
N1	C7	C5	111.971	N1	C7	H10	110.573
N1	C7	H12	106.886	O2	N1	C6	108.747
O2	N1	C7	108.747	C4	C6	H11	110.270
C4	C6	H13	110.289	C5	C7	H10	110.270
C5	C7	H12	110.289	C6	N1	C7	112.558
C6	C4	H8	110.526	C6	C4	H14	110.340
C6	C4	H16	110.493	C7	C5	H9	110.526
C7	C5	H15	110.340	C7	C5	H17	110.493
H8	C4	H14	108.053	H8	C4	H16	108.639
H9	C5	H15	108.053	H9	C5	H17	108.639
H10	C7	H12	106.664	H11	C6	H13	106.664
H14	C4	H16	108.723	H15	C5	H17	108.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	0.004
2	O	-0.446
3	H	0.285
4	C	-0.447
5	C	-0.447
6	C	-0.149
7	C	-0.149
8	H	0.158
9	H	0.158
10	H	0.092
11	H	0.092
12	H	0.136
13	H	0.136
14	H	0.153
15	H	0.153
16	H	0.137
17	H	0.137

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

	x	y	z	Total
	0.293	2.070	0.000	2.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.109	0.641	0.000
y	0.641	-40.370	0.000
z	0.000	0.000	-37.319

Traceless
	x	y	z
x	2.736	0.641	0.000
y	0.641	-3.656	0.000
z	0.000	0.000	0.920

Polar
3z²-r²	1.839
x²-y²	4.261
xy	0.641
xz	0.000
yz	0.000

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

	x	y	z
x	8.035	-0.194	0.000
y	-0.194	7.773	0.000
z	0.000	0.000	9.937

<r²> (average value of r²) Å²

<r²>	208.945
(<r²>)^1/2	14.455

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)