CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-288.875138
Energy at 298.15K	-288.888457
HF Energy	-288.875138
Nuclear repulsion energy	262.604278

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3422	12.82
2	A'	3081	3037	54.08
3	A'	3062	3018	51.23
4	A'	3014	2970	43.15
5	A'	2992	2949	5.74
6	A'	2834	2793	189.94
7	A'	1488	1467	9.15
8	A'	1462	1441	1.04
9	A'	1458	1437	22.82
10	A'	1402	1382	30.99
11	A'	1387	1367	25.30
12	A'	1367	1347	0.21
13	A'	1280	1261	3.07
14	A'	1154	1138	0.88
15	A'	1135	1119	11.06
16	A'	1040	1025	3.96
17	A'	905	892	11.01
18	A'	818	807	1.37
19	A'	736	725	24.55
20	A'	454	447	4.03
21	A'	419	413	0.10
22	A'	216	213	0.03
23	A'	208	205	2.18
24	A'	109	108	0.31
25	A"	3080	3036	0.13
26	A"	3062	3018	16.90
27	A"	3001	2958	0.15
28	A"	2991	2948	59.94
29	A"	2818	2777	8.64
30	A"	1486	1464	0.99
31	A"	1459	1438	0.67
32	A"	1447	1426	1.46
33	A"	1380	1360	18.72
34	A"	1344	1325	31.77
35	A"	1274	1255	1.49
36	A"	1172	1156	1.50
37	A"	1070	1055	0.08
38	A"	1042	1027	27.90
39	A"	931	918	0.05
40	A"	797	785	0.00
41	A"	543	535	31.35
42	A"	412	406	89.38
43	A"	341	336	2.51
44	A"	247	244	0.00
45	A"	138	136	0.07

Unscaled Zero Point Vibrational Energy (zpe) 32762.5 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 32294.0 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 B97D3/6-311G**

A	B	C
0.25391	0.06677	0.05847

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.171	-0.162	0.000
O2	1.105	-0.827	0.000
H3	1.776	-0.113	0.000
C4	-0.270	-0.212	2.479
C5	-0.270	-0.212	-2.479
C6	-0.270	0.648	1.219
C7	-0.270	0.648	-1.219
H8	0.660	-0.783	2.554
H9	0.660	-0.783	-2.554
H10	0.555	1.395	-1.258
H11	0.555	1.395	1.258
H12	-1.209	1.213	-1.143
H13	-1.209	1.213	1.143
H14	-1.105	-0.922	2.451
H15	-1.105	-0.922	-2.451
H16	-0.370	0.417	3.372
H17	-0.370	0.417	-3.372

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4382	1.9475	2.4818	2.4818	1.4673	1.4673	2.7570	2.7570	2.1295	2.1295	2.0678	2.0678	2.7311	2.7311	3.4272	3.4272
O2	1.4382		0.9807	2.9007	2.9007	2.3565	2.3565	2.5931	2.5931	2.6120	2.6120	3.2898	3.2898	3.3015	3.3015	3.8850	3.8850
H3	1.9475	0.9807		3.2161	3.2161	2.5004	2.5004	2.8670	2.8670	2.3122	2.3122	3.4608	3.4608	3.8684	3.8684	4.0320	4.0320
C4	2.4818	2.9007	3.2161		4.9585	1.5263	3.7970	1.0941	5.1506	4.1514	2.1805	4.0043	2.1676	1.0959	5.0509	1.0970	5.8859
C5	2.4818	2.9007	3.2161	4.9585		3.7970	1.5263	5.1506	1.0941	2.1805	4.1514	2.1676	4.0043	5.0509	1.0959	5.8859	1.0970
C6	1.4673	2.3565	2.5004	1.5263	3.7970		2.4378	2.1677	4.1416	2.7157	1.1135	2.6038	1.0984	2.1637	4.0784	2.1678	4.5978
C7	1.4673	2.3565	2.5004	3.7970	1.5263	2.4378		4.1416	2.1677	1.1135	2.7157	1.0984	2.6038	4.0784	2.1637	4.5978	2.1678
H8	2.7570	2.5931	2.8670	1.0941	5.1506	2.1677	4.1416		5.1088	4.3923	2.5366	4.5990	3.0776	1.7736	5.3097	1.7808	6.1339
H9	2.7570	2.5931	2.8670	5.1506	1.0941	4.1416	2.1677	5.1088		2.5366	4.3923	3.0776	4.5990	5.3097	1.7736	6.1339	1.7808
H10	2.1295	2.6120	2.3122	4.1514	2.1805	2.7157	1.1135	4.3923	2.5366		2.5168	1.7780	2.9858	4.6782	3.0896	4.8220	2.5058
H11	2.1295	2.6120	2.3122	2.1805	4.1514	1.1135	2.7157	2.5366	4.3923	2.5168		2.9858	1.7780	3.0896	4.6782	2.5058	4.8220
H12	2.0678	3.2898	3.4608	4.0043	2.1676	2.6038	1.0984	4.5990	3.0776	1.7780	2.9858		2.2861	4.1817	2.5056	4.6608	2.5110
H13	2.0678	3.2898	3.4608	2.1676	4.0043	1.0984	2.6038	3.0776	4.5990	2.9858	1.7780	2.2861		2.5056	4.1817	2.5110	4.6608
H14	2.7311	3.3015	3.8684	1.0959	5.0509	2.1637	4.0784	1.7736	5.3097	4.6782	3.0896	4.1817	2.5056		4.9028	1.7834	6.0204
H15	2.7311	3.3015	3.8684	5.0509	1.0959	4.0784	2.1637	5.3097	1.7736	3.0896	4.6782	2.5056	4.1817	4.9028		6.0204	1.7834
H16	3.4272	3.8850	4.0320	1.0970	5.8859	2.1678	4.5978	1.7808	6.1339	4.8220	2.5058	4.6608	2.5110	1.7834	6.0204		6.7440
H17	3.4272	3.8850	4.0320	5.8859	1.0970	4.5978	2.1678	6.1339	1.7808	2.5058	4.8220	2.5110	4.6608	6.0204	1.7834	6.7440

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.048	N1	C6	C4	112.460
N1	C6	H11	110.200	N1	C6	H13	106.558
N1	C7	C5	112.460	N1	C7	H10	110.200
N1	C7	H12	106.558	O2	N1	C6	108.940
O2	N1	C7	108.940	C4	C6	H11	110.503
C4	C6	H13	110.046	C5	C7	H10	110.503
C5	C7	H12	110.046	C6	N1	C7	112.749
C6	C4	H8	110.548	C6	C4	H14	110.088
C6	C4	H16	110.607	C7	C5	H9	110.548
C7	C5	H15	110.088	C7	C5	H17	110.607
H8	C4	H14	108.147	H8	C4	H16	108.663
H9	C5	H15	108.147	H9	C5	H17	108.663
H10	C7	H12	106.849	H11	C6	H13	106.849
H14	C4	H16	108.723	H15	C5	H17	108.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.173
2	O	-0.308
3	H	0.218
4	C	-0.278
5	C	-0.278
6	C	-0.104
7	C	-0.104
8	H	0.118
9	H	0.118
10	H	0.068
11	H	0.068
12	H	0.110
13	H	0.110
14	H	0.114
15	H	0.114
16	H	0.102
17	H	0.102

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

	x	y	z	Total
	0.177	2.183	0.000	2.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.216	0.612	0.000
y	0.612	-41.612	0.000
z	0.000	0.000	-38.155

Traceless
	x	y	z
x	2.668	0.612	0.000
y	0.612	-3.927	0.000
z	0.000	0.000	1.259

Polar
3z²-r²	2.518
x²-y²	4.396
xy	0.612
xz	0.000
yz	0.000

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

	x	y	z
x	8.827	-0.100	0.000
y	-0.100	8.624	0.000
z	0.000	0.000	11.020

<r²> (average value of r²) Å²

<r²>	212.899
(<r²>)^1/2	14.591

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)