CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-287.160618
Energy at 298.15K	-287.174423
Nuclear repulsion energy	264.930922

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4015	3656	5.15
2	A	3269	2977	85.12
3	A	3242	2952	67.11
4	A	3232	2943	30.24
5	A	3177	2893	2.22
6	A	3075	2800	167.15
7	A	1617	1472	11.18
8	A	1595	1452	1.87
9	A	1583	1441	11.87
10	A	1556	1417	21.37
11	A	1528	1392	40.24
12	A	1501	1367	0.36
13	A	1419	1292	7.74
14	A	1319	1201	4.11
15	A	1263	1151	12.53
16	A	1172	1067	2.24
17	A	1065	970	19.00
18	A	885	806	3.36
19	A	860	783	15.45
20	A	497	452	4.05
21	A	452	412	0.04
22	A	227	207	0.22
23	A	224	204	2.68
24	A	109	99	0.46
25	A	3268	2975	0.13
26	A	3241	2952	19.29
27	A	3214	2927	0.01
28	A	3176	2892	72.27
29	A	3061	2787	3.03
30	A	1607	1464	0.58
31	A	1588	1446	2.60
32	A	1582	1440	0.17
33	A	1530	1394	36.40
34	A	1496	1362	13.14
35	A	1401	1275	1.65
36	A	1308	1191	4.12
37	A	1187	1081	14.76
38	A	1162	1059	8.92
39	A	1014	923	0.01
40	A	859	782	0.58
41	A	585	533	22.72
42	A	440	401	115.84
43	A	368	335	6.64
44	A	264	241	0.03
45	A	131	119	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35680.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 32490.4 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 HF/aug-cc-pVDZ

A	B	C
0.25888	0.06727	0.05927

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.198	0.000
O2	-1.353	-0.130	0.000
H3	-1.430	-1.078	0.000
C4	0.074	0.361	2.466
C5	0.074	0.361	-2.466
C6	0.614	-0.311	1.213
C7	0.614	-0.311	-1.213
H8	-0.992	0.180	2.584
H9	-0.992	0.180	-2.584
H10	0.485	-1.403	-1.284
H11	0.485	-1.403	1.284
H12	1.683	-0.121	-1.129
H13	1.683	-0.121	1.129
H14	0.234	1.438	2.416
H15	0.234	1.438	-2.416
H16	0.590	-0.027	3.346
H17	0.590	-0.027	-3.346

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3924	1.9165	2.4726	2.4726	1.4519	1.4519	2.7684	2.7684	2.1091	2.1091	2.0521	2.0521	2.7259	2.7259	3.4048	3.4048
O2	1.3924		0.9507	2.8913	2.8913	2.3184	2.3184	2.6279	2.6279	2.5785	2.5785	3.2398	3.2398	3.2887	3.2887	3.8704	3.8704
H3	1.9165	0.9507		3.2272	3.2272	2.4977	2.4977	2.9073	2.9073	2.3288	2.3288	3.4475	3.4475	3.8647	3.8647	4.0472	4.0472
C4	2.4726	2.8913	3.2272		4.9322	1.5215	3.7789	1.0877	5.1651	4.1649	2.1634	3.9687	2.1472	1.0895	5.0023	1.0911	5.8477
C5	2.4726	2.8913	3.2272	4.9322		3.7789	1.5215	5.1651	1.0877	2.1634	4.1649	2.1472	3.9687	5.0023	1.0895	5.8477	1.0911
C6	1.4519	2.3184	2.4977	1.5215	3.7789		2.4259	2.1684	4.1523	2.7284	1.1018	2.5818	1.0892	2.1571	4.0468	2.1519	4.5678
C7	1.4519	2.3184	2.4977	3.7789	1.5215	2.4259		4.1523	2.1684	1.1018	2.7284	1.0892	2.5818	4.0468	2.1571	4.5678	2.1519
H8	2.7684	2.6279	2.9073	1.0877	5.1651	2.1684	4.1523		5.1690	4.4331	2.5255	4.5870	3.0604	1.7647	5.3004	1.7675	6.1411
H9	2.7684	2.6279	2.9073	5.1651	1.0877	4.1523	2.1684	5.1690		2.5255	4.4331	3.0604	4.5870	5.3004	1.7647	6.1411	1.7675
H10	2.1091	2.5785	2.3288	4.1649	2.1634	2.7284	1.1018	4.4331	2.5255		2.5681	1.7617	2.9839	4.6721	3.0688	4.8313	2.4813
H11	2.1091	2.5785	2.3288	2.1634	4.1649	1.1018	2.7284	2.5255	4.4331	2.5681		2.9839	1.7617	3.0688	4.6721	2.4813	4.8313
H12	2.0521	3.2398	3.4475	3.9687	2.1472	2.5818	1.0892	4.5870	3.0604	1.7617	2.9839		2.2586	4.1357	2.4878	4.6078	2.4735
H13	2.0521	3.2398	3.4475	2.1472	3.9687	1.0892	2.5818	3.0604	4.5870	2.9839	1.7617	2.2586		2.4878	4.1357	2.4735	4.6078
H14	2.7259	3.2887	3.8647	1.0895	5.0023	2.1571	4.0468	1.7647	5.3004	4.6721	3.0688	4.1357	2.4878		4.8327	1.7709	5.9561
H15	2.7259	3.2887	3.8647	5.0023	1.0895	4.0468	2.1571	5.3004	1.7647	3.0688	4.6721	2.4878	4.1357	4.8327		5.9561	1.7709
H16	3.4048	3.8704	4.0472	1.0911	5.8477	2.1519	4.5678	1.7675	6.1411	4.8313	2.4813	4.6078	2.4735	1.7709	5.9561		6.6917
H17	3.4048	3.8704	4.0472	5.8477	1.0911	4.5678	2.1519	6.1411	1.7675	2.4813	4.8313	2.4735	4.6078	5.9561	1.7709	6.6917

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	108.280	N1	C6	C4	112.503
N1	C6	H11	110.608	N1	C6	H13	106.850
N1	C7	C5	112.503	N1	C7	H10	110.608
N1	C7	H12	106.850	O2	N1	C6	109.175
O2	N1	C7	109.175	C4	C6	H11	110.085
C4	C6	H13	109.555	C5	C7	H10	110.085
C5	C7	H12	109.555	C6	N1	C7	113.322
C6	C4	H8	111.330	C6	C4	H14	110.313
C6	C4	H16	109.809	C7	C5	H9	111.330
C7	C5	H15	110.313	C7	C5	H17	109.809
H8	C4	H14	108.296	H8	C4	H16	108.426
H9	C5	H15	108.296	H9	C5	H17	108.426
H10	C7	H12	107.039	H11	C6	H13	107.039
H14	C4	H16	108.596	H15	C5	H17	108.596

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.368
2	O	-0.679
3	H	0.150
4	C	0.438
5	C	0.438
6	C	0.602
7	C	0.602
8	H	-0.052
9	H	-0.052
10	H	-0.183
11	H	-0.183
12	H	-0.277
13	H	-0.277
14	H	-0.050
15	H	-0.050
16	H	-0.031
17	H	-0.031

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

	x	y	z	Total
	1.397	-1.961	0.000	2.407
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.974	2.400	0.000
y	2.400	-38.792	0.000
z	0.000	0.000	-38.429

Traceless
	x	y	z
x	-1.363	2.400	0.000
y	2.400	0.409	0.000
z	0.000	0.000	0.954

Polar
3z²-r²	1.908
x²-y²	-1.181
xy	2.400
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	210.979
(<r²>)^1/2	14.525

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/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: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)