CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-288.823054
Energy at 298.15K	-288.836488
HF Energy	-288.443980
Nuclear repulsion energy	264.156422

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3456	2.20
2	A'	3153	3025	37.13
3	A'	3134	3007	35.53
4	A'	3093	2967	30.80
5	A'	3065	2940	3.40
6	A'	2927	2808	147.62
7	A'	1527	1465	9.28
8	A'	1503	1442	0.96
9	A'	1499	1438	19.46
10	A'	1439	1381	22.64
11	A'	1419	1361	37.10
12	A'	1405	1348	2.48
13	A'	1314	1260	4.88
14	A'	1194	1145	0.48
15	A'	1174	1127	12.39
16	A'	1084	1040	3.11
17	A'	951	912	12.77
18	A'	835	801	1.68
19	A'	776	744	19.57
20	A'	463	445	3.86
21	A'	426	409	0.10
22	A'	213	204	0.35
23	A'	211	202	1.93
24	A'	112	107	0.31
25	A"	3152	3024	0.02
26	A"	3134	3007	12.42
27	A"	3080	2955	0.07
28	A"	3064	2940	46.39
29	A"	2915	2797	4.97
30	A"	1524	1462	0.73
31	A"	1500	1439	0.64
32	A"	1489	1429	1.81
33	A"	1419	1361	15.67
34	A"	1386	1330	27.39
35	A"	1310	1257	1.35
36	A"	1211	1162	2.66
37	A"	1105	1060	3.33
38	A"	1082	1038	21.05
39	A"	959	920	0.08
40	A"	813	780	0.07
41	A"	546	523	20.60
42	A"	398	381	97.71
43	A"	345	331	1.88
44	A"	246	236	0.00
45	A"	138	133	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33667.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 32301.0 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 B2PLYP/cc-pVTZ

A	B	C
0.25594	0.06747	0.05918

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.162	-0.166	0.000
O2	1.121	-0.793	0.000
H3	1.775	-0.069	0.000
C4	-0.275	-0.219	2.461
C5	-0.275	-0.219	-2.461
C6	-0.275	0.638	1.209
C7	-0.275	0.638	-1.209
H8	0.649	-0.786	2.540
H9	0.649	-0.786	-2.540
H10	0.539	1.383	-1.252
H11	0.539	1.383	1.252
H12	-1.212	1.190	-1.129
H13	-1.212	1.190	1.129
H14	-1.104	-0.923	2.435
H15	-1.104	-0.923	-2.435
H16	-0.376	0.407	3.347
H17	-0.376	0.407	-3.347

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4284	1.9393	2.4646	2.4646	1.4563	1.4563	2.7374	2.7374	2.1116	2.1116	2.0532	2.0532	2.7184	2.7184	3.4021	3.4021
O2	1.4284		0.9752	2.8875	2.8875	2.3366	2.3366	2.5836	2.5836	2.5775	2.5775	3.2637	3.2637	3.3013	3.3013	3.8578	3.8578
H3	1.9393	0.9752		3.2067	3.2067	2.4827	2.4827	2.8692	2.8692	2.2816	2.2816	3.4323	3.4323	3.8661	3.8661	4.0066	4.0066
C4	2.4646	2.8875	3.2067		4.9228	1.5178	3.7691	1.0866	5.1175	4.1256	2.1662	3.9691	2.1541	1.0882	5.0156	1.0891	5.8426
C5	2.4646	2.8875	3.2067	4.9228		3.7691	1.5178	5.1175	1.0866	2.1662	4.1256	2.1541	3.9691	5.0156	1.0882	5.8426	1.0891
C6	1.4563	2.3366	2.4827	1.5178	3.7691		2.4179	2.1569	4.1152	2.6971	1.1042	2.5782	1.0904	2.1514	4.0500	2.1525	4.5625
C7	1.4563	2.3366	2.4827	3.7691	1.5178	2.4179		4.1152	2.1569	1.1042	2.6971	1.0904	2.5782	4.0500	2.1514	4.5625	2.1525
H8	2.7374	2.5836	2.8692	1.0866	5.1175	2.1569	4.1152		5.0800	4.3699	2.5248	4.5636	3.0591	1.7617	5.2765	1.7675	6.0931
H9	2.7374	2.5836	2.8692	5.1175	1.0866	4.1152	2.1569	5.0800		2.5248	4.3699	3.0591	4.5636	5.2765	1.7617	6.0931	1.7675
H10	2.1116	2.5775	2.2816	4.1256	2.1662	2.6971	1.1042	4.3699	2.5248		2.5043	1.7654	2.9614	4.6490	3.0689	4.7894	2.4852
H11	2.1116	2.5775	2.2816	2.1662	4.1256	1.1042	2.6971	2.5248	4.3699	2.5043		2.9614	1.7654	3.0689	4.6490	2.4852	4.7894
H12	2.0532	3.2637	3.4323	3.9691	2.1541	2.5782	1.0904	4.5636	3.0591	1.7654	2.9614		2.2575	4.1446	2.4869	4.6196	2.4961
H13	2.0532	3.2637	3.4323	2.1541	3.9691	1.0904	2.5782	3.0591	4.5636	2.9614	1.7654	2.2575		2.4869	4.1446	2.4961	4.6196
H14	2.7184	3.3013	3.8661	1.0882	5.0156	2.1514	4.0500	1.7617	5.2765	4.6490	3.0689	4.1446	2.4869		4.8696	1.7697	5.9771
H15	2.7184	3.3013	3.8661	5.0156	1.0882	4.0500	2.1514	5.2765	1.7617	3.0689	4.6490	2.4869	4.1446	4.8696		5.9771	1.7697
H16	3.4021	3.8578	4.0066	1.0891	5.8426	2.1525	4.5625	1.7675	6.0931	4.7894	2.4852	4.6196	2.4961	1.7697	5.9771		6.6933
H17	3.4021	3.8578	4.0066	5.8426	1.0891	4.5625	2.1525	6.0931	1.7675	2.4852	4.7894	2.4961	4.6196	5.9771	1.7697	6.6933

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.034	N1	C6	C4	111.911
N1	C6	H11	110.359	N1	C6	H13	106.572
N1	C7	C5	111.911	N1	C7	H10	110.359
N1	C7	H12	106.572	O2	N1	C6	108.185
O2	N1	C7	108.185	C4	C6	H11	110.418
C4	C6	H13	110.289	C5	C7	H10	110.418
C5	C7	H12	110.289	C6	N1	C7	112.225
C6	C4	H8	110.741	C6	C4	H14	110.199
C6	C4	H16	110.234	C7	C5	H9	110.741
C7	C5	H15	110.199	C7	C5	H17	110.234
H8	C4	H14	108.207	H8	C4	H16	108.657
H9	C5	H15	108.207	H9	C5	H17	108.657
H10	C7	H12	107.112	H11	C6	H13	107.112
H14	C4	H16	108.743	H15	C5	H17	108.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.072
2	O	-0.330
3	H	0.199
4	C	-0.281
5	C	-0.281
6	C	-0.044
7	C	-0.044
8	H	0.108
9	H	0.108
10	H	0.042
11	H	0.042
12	H	0.087
13	H	0.087
14	H	0.100
15	H	0.100
16	H	0.089
17	H	0.089

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.916	-0.094	0.000
y	-0.094	8.729	0.000
z	0.000	0.000	11.029

<r²> (average value of r²) Å²

<r²>	210.873
(<r²>)^1/2	14.521

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)