CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-288.901978
Energy at 298.15K	-288.915469
HF Energy	-288.901978
Nuclear repulsion energy	264.104057

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3504	2.53
2	A'	3175	3023	40.50
3	A'	3158	3008	36.44
4	A'	3114	2965	34.73
5	A'	3078	2931	3.45
6	A'	2924	2785	177.65
7	A'	1524	1451	14.74
8	A'	1508	1436	2.60
9	A'	1497	1426	21.72
10	A'	1452	1383	20.84
11	A'	1426	1358	36.17
12	A'	1404	1337	0.84
13	A'	1322	1259	4.19
14	A'	1215	1157	2.59
15	A'	1180	1123	15.69
16	A'	1107	1054	2.19
17	A'	987	940	20.82
18	A'	848	807	2.09
19	A'	801	763	19.23
20	A'	476	454	4.95
21	A'	435	414	0.06
22	A'	215	205	2.59
23	A'	199	190	0.11
24	A'	125	119	0.53
25	A"	3174	3023	0.00
26	A"	3158	3008	13.46
27	A"	3103	2955	0.14
28	A"	3077	2930	53.18
29	A"	2913	2774	6.81
30	A"	1519	1447	0.38
31	A"	1498	1426	2.63
32	A"	1495	1424	0.71
33	A"	1427	1359	38.21
34	A"	1396	1330	13.28
35	A"	1313	1250	0.72
36	A"	1226	1167	3.70
37	A"	1112	1059	9.23
38	A"	1093	1041	12.35
39	A"	966	920	0.28
40	A"	826	786	0.12
41	A"	560	533	24.22
42	A"	417	397	115.63
43	A"	351	334	5.76
44	A"	244	232	0.00
45	A"	139	132	0.18

Unscaled Zero Point Vibrational Energy (zpe) 33926.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 32307.9 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 wB97X-D/6-31+G**

A	B	C
0.25845	0.06737	0.05905

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.158	-0.156	0.000
O2	1.102	-0.820	0.000
H3	1.792	-0.132	0.000
C4	-0.271	-0.213	2.477
C5	-0.271	-0.213	-2.477
C6	-0.271	0.644	1.218
C7	-0.271	0.644	-1.218
H8	0.662	-0.773	2.564
H9	0.662	-0.773	-2.564
H10	0.540	1.399	-1.261
H11	0.540	1.399	1.261
H12	-1.215	1.194	-1.140
H13	-1.215	1.194	1.140
H14	-1.097	-0.929	2.445
H15	-1.097	-0.929	-2.445
H16	-0.386	0.415	3.365
H17	-0.386	0.415	-3.365

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4244	1.9503	2.4800	2.4800	1.4616	1.4616	2.7614	2.7614	2.1201	2.1201	2.0593	2.0593	2.7305	2.7305	3.4211	3.4211
O2	1.4244		0.9747	2.8964	2.8964	2.3482	2.3482	2.6017	2.6017	2.6138	2.6138	3.2754	3.2754	3.2897	3.2897	3.8815	3.8815
H3	1.9503	0.9747		3.2248	3.2248	2.5190	2.5190	2.8742	2.8742	2.3460	2.3460	3.4791	3.4791	3.8675	3.8675	4.0460	4.0460
C4	2.4800	2.8964	3.2248		4.9534	1.5224	3.7929	1.0916	5.1566	4.1507	2.1757	3.9942	2.1579	1.0931	5.0413	1.0942	5.8769
C5	2.4800	2.8964	3.2248	4.9534		3.7929	1.5224	5.1566	1.0916	2.1757	4.1507	2.1579	3.9942	5.0413	1.0931	5.8769	1.0942
C6	1.4616	2.3482	2.5190	1.5224	3.7929		2.4364	2.1651	4.1449	2.7159	1.1092	2.5992	1.0952	2.1585	4.0708	2.1625	4.5908
C7	1.4616	2.3482	2.5190	3.7929	1.5224	2.4364		4.1449	2.1651	1.1092	2.7159	1.0952	2.5992	4.0708	2.1585	4.5908	2.1625
H8	2.7614	2.6017	2.8742	1.0916	5.1566	2.1651	4.1449		5.1275	4.4001	2.5352	4.5947	3.0688	1.7693	5.3105	1.7750	6.1370
H9	2.7614	2.6017	2.8742	5.1566	1.0916	4.1449	2.1651	5.1275		2.5352	4.4001	3.0688	4.5947	5.3105	1.7693	6.1370	1.7750
H10	2.1201	2.6138	2.3460	4.1507	2.1757	2.7159	1.1092	4.4001	2.5352		2.5225	1.7709	2.9815	4.6725	3.0819	4.8199	2.5005
H11	2.1201	2.6138	2.3460	2.1757	4.1507	1.1092	2.7159	2.5352	4.4001	2.5225		2.9815	1.7709	3.0819	4.6725	2.5005	4.8199
H12	2.0593	3.2754	3.4791	3.9942	2.1579	2.5992	1.0952	4.5947	3.0688	1.7709	2.9815		2.2807	4.1684	2.4949	4.6473	2.4992
H13	2.0593	3.2754	3.4791	2.1579	3.9942	1.0952	2.5992	3.0688	4.5947	2.9815	1.7709	2.2807		2.4949	4.1684	2.4992	4.6473
H14	2.7305	3.2897	3.8675	1.0931	5.0413	2.1585	4.0708	1.7693	5.3105	4.6725	3.0819	4.1684	2.4949		4.8894	1.7775	6.0058
H15	2.7305	3.2897	3.8675	5.0413	1.0931	4.0708	2.1585	5.3105	1.7693	3.0819	4.6725	2.4949	4.1684	4.8894		6.0058	1.7775
H16	3.4211	3.8815	4.0460	1.0942	5.8769	2.1625	4.5908	1.7750	6.1370	4.8199	2.5005	4.6473	2.4992	1.7775	6.0058		6.7309
H17	3.4211	3.8815	4.0460	5.8769	1.0942	4.5908	2.1625	6.1370	1.7750	2.5005	4.8199	2.4992	4.6473	6.0058	1.7775	6.7309

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.280	N1	C6	C4	112.404
N1	C6	H11	110.363	N1	C6	H13	106.422
N1	C7	C5	112.404	N1	C7	H10	110.363
N1	C7	H12	106.422	O2	N1	C6	108.903
O2	N1	C7	108.903	C4	C6	H11	110.546
C4	C6	H13	109.977	C5	C7	H10	110.546
C5	C7	H12	109.977	C6	N1	C7	112.914
C6	C4	H8	110.762	C6	C4	H14	110.150
C6	C4	H16	110.397	C7	C5	H9	110.762
C7	C5	H15	110.150	C7	C5	H17	110.397
H8	C4	H14	108.160	H8	C4	H16	108.596
H9	C5	H15	108.160	H9	C5	H17	108.596
H10	C7	H12	106.901	H11	C6	H13	106.901
H14	C4	H16	108.711	H15	C5	H17	108.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.150
2	O	-0.295
3	H	0.319
4	C	-0.496
5	C	-0.496
6	C	-0.221
7	C	-0.221
8	H	0.177
9	H	0.177
10	H	0.132
11	H	0.132
12	H	0.146
13	H	0.146
14	H	0.173
15	H	0.173
16	H	0.152
17	H	0.152

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

	x	y	z	Total
	0.211	2.450	0.000	2.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.141	0.708	0.000
y	0.708	-41.909	0.000
z	0.000	0.000	-37.723

Traceless
	x	y	z
x	2.675	0.708	0.000
y	0.708	-4.477	0.000
z	0.000	0.000	1.802

Polar
3z²-r²	3.605
x²-y²	4.768
xy	0.708
xz	0.000
yz	0.000

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

	x	y	z
x	8.857	-0.030	0.000
y	-0.030	8.775	0.000
z	0.000	0.000	10.548

<r²> (average value of r²) Å²

<r²>	211.088
(<r²>)^1/2	14.529

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: wB97X-D/6-31+G**

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: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)