CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-287.230640
Energy at 298.15K	-287.244410
HF Energy	-287.230640
Nuclear repulsion energy	265.607647

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4004	3622	5.22
2	A'	3252	2941	82.96
3	A'	3224	2916	66.41
4	A'	3215	2908	26.35
5	A'	3167	2865	2.33
6	A'	3058	2766	164.39
7	A'	1635	1479	10.25
8	A'	1614	1460	1.41
9	A'	1603	1450	12.60
10	A'	1566	1416	17.40
11	A'	1533	1387	42.39
12	A'	1520	1375	1.89
13	A'	1428	1292	8.82
14	A'	1326	1200	3.59
15	A'	1271	1150	12.98
16	A'	1169	1057	3.26
17	A'	1065	964	17.77
18	A'	889	805	2.40
19	A'	860	778	17.04
20	A'	494	447	4.17
21	A'	451	408	0.05
22	A'	226	205	0.86
23	A'	225	203	2.12
24	A'	108	98	0.44
25	A"	3250	2940	0.20
26	A"	3223	2916	17.56
27	A"	3197	2892	0.09
28	A"	3167	2864	70.26
29	A"	3044	2754	3.40
30	A"	1627	1472	0.21
31	A"	1605	1452	3.97
32	A"	1602	1449	0.02
33	A"	1541	1394	27.00
34	A"	1512	1368	21.13
35	A"	1413	1278	1.43
36	A"	1314	1189	4.16
37	A"	1190	1077	16.39
38	A"	1170	1058	10.34
39	A"	1007	911	0.02
40	A"	866	783	0.64
41	A"	586	530	23.10
42	A"	433	392	116.72
43	A"	368	333	4.89
44	A"	262	237	0.04
45	A"	133	120	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35705.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 32299.6 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/daug-cc-pVTZ

A	B	C
0.25916	0.06756	0.05953

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.115	-0.150	0.000
O2	1.146	-0.732	0.000
H3	1.795	-0.040	0.000
C4	-0.288	-0.241	2.460
C5	-0.288	-0.241	-2.460
C6	-0.288	0.624	1.211
C7	-0.288	0.624	-1.211
H8	0.652	-0.761	2.578
H9	0.652	-0.761	-2.578
H10	0.486	1.396	-1.288
H11	0.486	1.396	1.288
H12	-1.237	1.137	-1.125
H13	-1.237	1.137	1.125
H14	-1.079	-0.978	2.407
H15	-1.079	-0.978	-2.407
H16	-0.449	0.376	3.337
H17	-0.449	0.376	-3.337

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3891	1.9130	2.4675	2.4675	1.4478	1.4478	2.7583	2.7583	2.1003	2.1003	2.0448	2.0448	2.7217	2.7217	3.3945	3.3945
O2	1.3891		0.9480	2.8893	2.8893	2.3156	2.3156	2.6251	2.6251	2.5735	2.5735	3.2310	3.2310	3.2870	3.2870	3.8609	3.8609
H3	1.9130	0.9480		3.2290	3.2290	2.4989	2.4989	2.9106	2.9106	2.3312	2.3312	3.4415	3.4415	3.8637	3.8637	4.0424	4.0424
C4	2.4675	2.8893	3.2290		4.9196	1.5190	3.7714	1.0808	5.1511	4.1623	2.1562	3.9562	2.1402	1.0827	4.9856	1.0842	5.8315
C5	2.4675	2.8893	3.2290	4.9196		3.7714	1.5190	5.1511	1.0808	2.1562	4.1623	2.1402	3.9562	4.9856	1.0827	5.8315	1.0842
C6	1.4478	2.3156	2.4989	1.5190	3.7714		2.4222	2.1614	4.1425	2.7277	1.0954	2.5734	1.0825	2.1501	4.0353	2.1462	4.5575
C7	1.4478	2.3156	2.4989	3.7714	1.5190	2.4222		4.1425	2.1614	1.0954	2.7277	1.0825	2.5734	4.0353	2.1501	4.5575	2.1462
H8	2.7583	2.6251	2.9106	1.0808	5.1511	2.1614	4.1425		5.1560	4.4305	2.5189	4.5701	3.0469	1.7525	5.2814	1.7556	6.1230
H9	2.7583	2.6251	2.9106	5.1511	1.0808	4.1425	2.1614	5.1560		2.5189	4.4305	3.0469	4.5701	5.2814	1.7525	6.1230	1.7556
H10	2.1003	2.5735	2.3312	4.1623	2.1562	2.7277	1.0954	4.4305	2.5189		2.5765	1.7503	2.9768	4.6624	3.0553	4.8275	2.4719
H11	2.1003	2.5735	2.3312	2.1562	4.1623	1.0954	2.7277	2.5189	4.4305	2.5765		2.9768	1.7503	3.0553	4.6624	2.4719	4.8275
H12	2.0448	3.2310	3.4415	3.9562	2.1402	2.5734	1.0825	4.5701	3.0469	1.7503	2.9768		2.2503	4.1199	2.4780	4.5944	2.4681
H13	2.0448	3.2310	3.4415	2.1402	3.9562	1.0825	2.5734	3.0469	4.5701	2.9768	1.7503	2.2503		2.4780	4.1199	2.4681	4.5944
H14	2.7217	3.2870	3.8637	1.0827	4.9856	2.1501	4.0353	1.7525	5.2814	4.6624	3.0553	4.1199	2.4780		4.8141	1.7592	5.9348
H15	2.7217	3.2870	3.8637	4.9856	1.0827	4.0353	2.1501	5.2814	1.7525	3.0553	4.6624	2.4780	4.1199	4.8141		5.9348	1.7592
H16	3.3945	3.8609	4.0424	1.0842	5.8315	2.1462	4.5575	1.7556	6.1230	4.8275	2.4719	4.5944	2.4681	1.7592	5.9348		6.6735
H17	3.3945	3.8609	4.0424	5.8315	1.0842	4.5575	2.1462	6.1230	1.7556	2.4719	4.8275	2.4681	4.5944	5.9348	1.7592	6.6735

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	108.391	N1	C6	C4	112.526
N1	C6	H11	110.581	N1	C6	H13	106.937
N1	C7	C5	112.526	N1	C7	H10	110.581
N1	C7	H12	106.937	O2	N1	C6	109.402
O2	N1	C7	109.402	C4	C6	H11	110.069
C4	C6	H13	109.566	C5	C7	H10	110.069
C5	C7	H12	109.566	C6	N1	C7	113.544
C6	C4	H8	111.363	C6	C4	H14	110.345
C6	C4	H16	109.937	C7	C5	H9	111.363
C7	C5	H15	110.345	C7	C5	H17	109.937
H8	C4	H14	108.202	H8	C4	H16	108.363
H9	C5	H15	108.202	H9	C5	H17	108.363
H10	C7	H12	106.957	H11	C6	H13	106.957
H14	C4	H16	108.553	H15	C5	H17	108.553

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.503
2	O	-1.164
3	H	0.117
4	C	-1.228
5	C	-1.228
6	C	-0.584
7	C	-0.584
8	H	0.443
9	H	0.443
10	H	0.629
11	H	0.629
12	H	0.465
13	H	0.465
14	H	0.296
15	H	0.296
16	H	0.250
17	H	0.250

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

	x	y	z	Total
	0.113	2.390	0.000	2.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.039	1.165	0.000
y	1.165	-41.368	0.000
z	0.000	0.000	-38.233

Traceless
	x	y	z
x	2.762	1.165	0.000
y	1.165	-3.732	0.000
z	0.000	0.000	0.970

Polar
3z²-r²	1.940
x²-y²	4.329
xy	1.165
xz	0.000
yz	0.000

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

	x	y	z
x	8.680	-0.115	0.000
y	-0.115	8.520	0.000
z	0.000	0.000	10.443

<r²> (average value of r²) Å²

<r²>	210.070
(<r²>)^1/2	14.494

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)