CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-55.038507
Energy at 298.15K	-55.051725
Nuclear repulsion energy	150.630010

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3438	6.58
2	A	3144	3036	80.15
3	A	3122	3015	69.96
4	A	3080	2975	60.61
5	A	3054	2950	1.95
6	A	2920	2819	195.02
7	A	1513	1461	13.36
8	A	1488	1437	0.67
9	A	1483	1432	19.13
10	A	1432	1382	14.68
11	A	1408	1360	23.74
12	A	1383	1336	0.78
13	A	1300	1255	3.10
14	A	1173	1133	0.36
15	A	1152	1112	12.47
16	A	1066	1030	2.43
17	A	943	910	16.38
18	A	811	783	6.28
19	A	766	740	14.89
20	A	452	437	3.20
21	A	416	402	0.02
22	A	206	199	2.50
23	A	204	197	0.53
24	A	107	104	0.48
25	A	3143	3035	0.00
26	A	3121	3014	20.92
27	A	3068	2963	1.63
28	A	3053	2949	74.18
29	A	2905	2806	7.64
30	A	1509	1458	0.11
31	A	1483	1432	0.82
32	A	1477	1426	2.56
33	A	1408	1360	24.84
34	A	1370	1323	24.92
35	A	1293	1248	1.81
36	A	1187	1146	1.34
37	A	1085	1048	1.04
38	A	1064	1027	23.15
39	A	941	909	0.34
40	A	787	760	0.46
41	A	532	514	24.79
42	A	408	394	85.76
43	A	334	322	6.67
44	A	238	230	0.00
45	A	128	124	0.07

Unscaled Zero Point Vibrational Energy (zpe) 33357.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 32213.5 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 B3LYP/CEP-31G*

A	B	C
0.25002	0.06567	0.05763

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.248	0.000
O2	-1.371	-0.215	0.000
H3	-1.329	-1.201	0.000
C4	0.040	0.361	2.500
C5	0.040	0.361	-2.500
C6	0.654	-0.256	1.225
C7	0.654	-0.256	-1.225
H8	-1.027	0.104	2.585
H9	-1.027	0.104	-2.585
H10	0.607	-1.372	-1.271
H11	0.607	-1.372	1.271
H12	1.721	0.021	-1.153
H13	1.721	0.021	1.153
H14	0.129	1.460	2.468
H15	0.129	1.460	-2.468
H16	0.567	-0.012	3.396
H17	0.567	-0.012	-3.396

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4466	1.9666	2.5025	2.5025	1.4775	1.4775	2.7853	2.7853	2.1464	2.1464	2.0840	2.0840	2.7524	2.7524	3.4530	3.4530
O2	1.4466		0.9870	2.9275	2.9275	2.3670	2.3670	2.6270	2.6270	2.6198	2.6198	3.3082	3.3082	3.3385	3.3385	3.9155	3.9155
H3	1.9666	0.9870		3.2504	3.2504	2.5160	2.5160	2.9114	2.9114	2.3224	2.3224	3.4829	3.4829	3.9116	3.9116	4.0678	4.0678
C4	2.5025	2.9275	3.2504		4.9992	1.5432	3.8251	1.1014	5.2017	4.1880	2.1988	4.0348	2.1808	1.1032	5.0882	1.1049	5.9310
C5	2.5025	2.9275	3.2504	4.9992		3.8251	1.5432	5.2017	1.1014	2.1988	4.1880	2.1808	4.0348	5.0882	1.1032	5.9310	1.1049
C6	1.4775	2.3670	2.5160	1.5432	3.8251		2.4504	2.1922	4.1802	2.7345	1.1181	2.6209	1.1049	2.1827	4.1058	2.1864	4.6287
C7	1.4775	2.3670	2.5160	3.8251	1.5432	2.4504		4.1802	2.1922	1.1181	2.7345	1.1049	2.6209	4.1058	2.1827	4.6287	2.1864
H8	2.7853	2.6270	2.9114	1.1014	5.2017	2.1922	4.1802		5.1698	4.4401	2.5644	4.6401	3.1006	1.7863	5.3577	1.7929	6.1911
H9	2.7853	2.6270	2.9114	5.2017	1.1014	4.1802	2.1922	5.1698		2.5644	4.4401	3.1006	4.6401	5.3577	1.7863	6.1911	1.7929
H10	2.1464	2.6198	2.3224	4.1880	2.1988	2.7345	1.1181	4.4401	2.5644		2.5414	1.7880	3.0091	4.7143	3.1116	4.8612	2.5237
H11	2.1464	2.6198	2.3224	2.1988	4.1880	1.1181	2.7345	2.5644	4.4401	2.5414		3.0091	1.7880	3.1116	4.7143	2.5237	4.8612
H12	2.0840	3.3082	3.4829	4.0348	2.1808	2.6209	1.1049	4.6401	3.1006	1.7880	3.0091		2.3051	4.2086	2.5171	4.6930	2.5232
H13	2.0840	3.3082	3.4829	2.1808	4.0348	1.1049	2.6209	3.1006	4.6401	3.0091	1.7880	2.3051		2.5171	4.2086	2.5232	4.6930
H14	2.7524	3.3385	3.9116	1.1032	5.0882	2.1827	4.1058	1.7863	5.3577	4.7143	3.1116	4.2086	2.5171		4.9354	1.7948	6.0617
H15	2.7524	3.3385	3.9116	5.0882	1.1032	4.1058	2.1827	5.3577	1.7863	3.1116	4.7143	2.5171	4.2086	4.9354		6.0617	1.7948
H16	3.4530	3.9155	4.0678	1.1049	5.9310	2.1864	4.6287	1.7929	6.1911	4.8612	2.5237	4.6930	2.5232	1.7948	6.0617		6.7924
H17	3.4530	3.9155	4.0678	5.9310	1.1049	4.6287	2.1864	6.1911	1.7929	2.5237	4.8612	2.5232	4.6930	6.0617	1.7948	6.7924

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.284	N1	C6	C4	111.861
N1	C6	H11	110.811	N1	C6	H13	106.722
N1	C7	C5	111.861	N1	C7	H10	110.811
N1	C7	H12	106.722	O2	N1	C6	108.086
O2	N1	C7	108.086	C4	C6	H11	110.404
C4	C6	H13	109.775	C5	C7	H10	110.404
C5	C7	H12	109.775	C6	N1	C7	112.047
C6	C4	H8	110.869	C6	C4	H14	110.021
C6	C4	H16	110.207	C7	C5	H9	110.869
C7	C5	H15	110.021	C7	C5	H17	110.207
H8	C4	H14	108.237	H8	C4	H16	108.704
H9	C5	H15	108.237	H9	C5	H17	108.704
H10	C7	H12	107.086	H11	C6	H13	107.086
H14	C4	H16	108.746	H15	C5	H17	108.746

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	0.040
2	O	-0.456
3	H	0.323
4	C	-0.315
5	C	-0.315
6	C	-0.322
7	C	-0.322
8	H	0.160
9	H	0.160
10	H	0.093
11	H	0.093
12	H	0.143
13	H	0.143
14	H	0.149
15	H	0.149
16	H	0.139
17	H	0.139

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

	x	y	z	Total
	1.768	-1.990	0.000	2.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.635	2.250	0.000
y	2.250	-37.408	0.000
z	0.000	0.000	-37.239

Traceless
	x	y	z
x	-2.311	2.250	0.000
y	2.250	1.029	0.000
z	0.000	0.000	1.283

Polar
3z²-r²	2.565
x²-y²	-2.227
xy	2.250
xz	0.000
yz	0.000

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

	x	y	z
x	7.875	0.145	0.000
y	0.145	7.332	0.000
z	0.000	0.000	9.689

<r²> (average value of r²) Å²

<r²>	177.854
(<r²>)^1/2	13.336

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)