CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-287.478127
Energy at 298.15K	-287.491383
Nuclear repulsion energy	266.096078

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3362	3324	19.73
2	A	3086	3051	12.26
3	A	3081	3046	18.74
4	A	3014	2980	22.12
5	A	2990	2956	3.87
6	A	2797	2766	150.85
7	A	1415	1399	18.63
8	A	1387	1372	4.07
9	A	1382	1366	47.50
10	A	1364	1349	36.60
11	A	1349	1334	8.96
12	A	1300	1285	2.75
13	A	1234	1220	4.80
14	A	1157	1144	9.40
15	A	1113	1100	15.30
16	A	1101	1089	1.36
17	A	942	931	26.28
18	A	788	779	10.60
19	A	784	776	9.00
20	A	451	446	4.58
21	A	426	421	0.58
22	A	207	205	2.33
23	A	194	192	0.16
24	A	117	116	0.36
25	A	3086	3051	1.89
26	A	3080	3046	4.83
27	A	3005	2971	0.91
28	A	2989	2955	32.63
29	A	2783	2752	6.71
30	A	1411	1395	0.50
31	A	1382	1366	0.53
32	A	1370	1355	0.42
33	A	1331	1316	53.72
34	A	1306	1291	1.76
35	A	1238	1224	0.92
36	A	1169	1155	4.47
37	A	1069	1057	0.54
38	A	1043	1032	17.73
39	A	949	938	1.41
40	A	765	756	0.15
41	A	553	547	25.06
42	A	383	379	90.86
43	A	340	336	0.10
44	A	232	229	0.23
45	A	139	138	0.02

Unscaled Zero Point Vibrational Energy (zpe) 32330.9 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 31965.5 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 LSDA/aug-cc-pVDZ

A	B	C
0.26377	0.06889	0.06037

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.181	-0.157	0.000
O2	1.041	-0.845	0.000
H3	1.752	-0.149	0.000
C4	-0.255	-0.200	2.442
C5	-0.255	-0.200	-2.442
C6	-0.255	0.642	1.196
C7	-0.255	0.642	-1.196
H8	0.654	-0.827	2.480
H9	0.654	-0.827	-2.480
H10	0.605	1.371	-1.210
H11	0.605	1.371	1.210
H12	-1.184	1.244	-1.120
H13	-1.184	1.244	1.120
H14	-1.134	-0.871	2.454
H15	-1.134	-0.871	-2.454
H16	-0.283	0.437	3.345
H17	-0.283	0.437	-3.345

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4018	1.9328	2.4437	2.4437	1.4396	1.4396	2.7009	2.7009	2.1010	2.1010	2.0546	2.0546	2.7282	2.7282	3.3991	3.3991
O2	1.4018		0.9951	2.8389	2.8389	2.3059	2.3059	2.5095	2.5095	2.5613	2.5613	3.2500	3.2500	3.2794	3.2794	3.8189	3.8189
H3	1.9328	0.9951		3.1616	3.1616	2.4662	2.4662	2.7951	2.7951	2.2554	2.2554	3.4365	3.4365	3.8569	3.8569	3.9588	3.9588
C4	2.4437	2.8389	3.1616		4.8844	1.5042	3.7338	1.1053	5.0442	4.0672	2.1741	3.9542	2.1666	1.1060	5.0199	1.1056	5.8224
C5	2.4437	2.8389	3.1616	4.8844		3.7338	1.5042	5.0442	1.1053	2.1741	4.0672	2.1666	3.9542	5.0199	1.1060	5.8224	1.1056
C6	1.4396	2.3059	2.4662	1.5042	3.7338		2.3911	2.1523	4.0608	2.6563	1.1277	2.5663	1.1090	2.1555	4.0476	2.1595	4.5454
C7	1.4396	2.3059	2.4662	3.7338	1.5042	2.3911		4.0608	2.1523	1.1277	2.6563	1.1090	2.5663	4.0476	2.1555	4.5454	2.1595
H8	2.7009	2.5095	2.7951	1.1053	5.0442	2.1523	4.0608		4.9591	4.2943	2.5386	4.5412	3.0844	1.7893	5.2483	1.7958	6.0335
H9	2.7009	2.5095	2.7951	5.0442	1.1053	4.0608	2.1523	4.9591		2.5386	4.2943	3.0844	4.5412	5.2483	1.7893	6.0335	1.7958
H10	2.1010	2.5613	2.2554	4.0672	2.1741	2.6563	1.1277	4.2943	2.5386		2.4191	1.7951	2.9396	4.6342	3.0985	4.7333	2.4939
H11	2.1010	2.5613	2.2554	2.1741	4.0672	1.1277	2.6563	2.5386	4.2943	2.4191		2.9396	1.7951	3.0985	4.6342	2.4939	4.7333
H12	2.0546	3.2500	3.4365	3.9542	2.1666	2.5663	1.1090	4.5412	3.0844	1.7951	2.9396		2.2400	4.1536	2.5013	4.6260	2.5325
H13	2.0546	3.2500	3.4365	2.1666	3.9542	1.1090	2.5663	3.0844	4.5412	2.9396	1.7951	2.2400		2.5013	4.1536	2.5325	4.6260
H14	2.7282	3.2794	3.8569	1.1060	5.0199	2.1555	4.0476	1.7893	5.2483	4.6342	3.0985	4.1536	2.5013		4.9088	1.7976	6.0061
H15	2.7282	3.2794	3.8569	5.0199	1.1060	4.0476	2.1555	5.2483	1.7893	3.0985	4.6342	2.5013	4.1536	4.9088		6.0061	1.7976
H16	3.3991	3.8189	3.9588	1.1056	5.8224	2.1595	4.5454	1.7958	6.0335	4.7333	2.4939	4.6260	2.5325	1.7976	6.0061		6.6904
H17	3.3991	3.8189	3.9588	5.8224	1.1056	4.5454	2.1595	6.0335	1.7958	2.4939	4.7333	2.5325	4.6260	6.0061	1.7976	6.6904

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.244	N1	C6	C4	112.207
N1	C6	H11	109.240	N1	C6	H13	106.730
N1	C7	C5	112.207	N1	C7	H10	109.240
N1	C7	H12	106.730	O2	N1	C6	108.487
O2	N1	C7	108.487	C4	C6	H11	110.577
C4	C6	H13	111.116	C5	C7	H10	110.577
C5	C7	H12	111.116	C6	N1	C7	112.296
C6	C4	H8	110.199	C6	C4	H14	110.411
C6	C4	H16	110.754	C7	C5	H9	110.199
C7	C5	H15	110.411	C7	C5	H17	110.754
H8	C4	H14	108.029	H8	C4	H16	108.634
H9	C5	H15	108.029	H9	C5	H17	108.634
H10	C7	H12	106.750	H11	C6	H13	106.750
H14	C4	H16	108.742	H15	C5	H17	108.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	0.010
2	O	-0.428
3	H	0.130
4	C	0.680
5	C	0.680
6	C	0.846
7	C	0.846
8	H	-0.181
9	H	-0.181
10	H	-0.391
11	H	-0.391
12	H	-0.489
13	H	-0.489
14	H	-0.180
15	H	-0.180
16	H	-0.141
17	H	-0.141

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

	x	y	z	Total
	0.074	2.049	0.000	2.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.237	0.169	0.000
y	0.169	-42.382	0.000
z	0.000	0.000	-38.528

Traceless
	x	y	z
x	2.218	0.169	0.000
y	0.169	-4.000	0.000
z	0.000	0.000	1.781

Polar
3z²-r²	3.563
x²-y²	4.145
xy	0.169
xz	0.000
yz	0.000

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

	x	y	z
x	10.450	0.144	0.000
y	0.144	10.191	0.000
z	0.000	0.000	12.623

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: LSDA/aug-cc-pVDZ

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: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)