CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-288.604636
Energy at 298.15K	-288.617911
Nuclear repulsion energy	262.468486

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3335	3315	17.18
2	A	3082	3064	25.08
3	A	3070	3053	28.88
4	A	3003	2985	37.10
5	A	2986	2968	5.63
6	A	2807	2791	161.54
7	A	1438	1429	9.06
8	A	1408	1400	0.69
9	A	1404	1396	29.48
10	A	1374	1366	40.54
11	A	1359	1351	7.81
12	A	1322	1314	0.48
13	A	1245	1238	2.47
14	A	1129	1123	1.00
15	A	1117	1111	13.06
16	A	1059	1052	4.50
17	A	908	902	13.36
18	A	801	797	2.22
19	A	750	745	20.36
20	A	444	441	4.11
21	A	416	413	0.31
22	A	214	213	0.04
23	A	206	205	1.97
24	A	115	114	0.25
25	A	3081	3064	1.21
26	A	3070	3053	10.07
27	A	2992	2975	0.15
28	A	2985	2967	41.80
29	A	2793	2777	8.30
30	A	1435	1427	0.57
31	A	1404	1396	0.81
32	A	1393	1385	0.47
33	A	1337	1329	31.51
34	A	1312	1304	26.24
35	A	1243	1236	2.63
36	A	1160	1154	1.09
37	A	1058	1052	0.67
38	A	1031	1025	22.59
39	A	938	933	0.33
40	A	781	777	0.19
41	A	543	540	34.21
42	A	410	407	76.21
43	A	337	335	1.38
44	A	245	243	0.07
45	A	146	145	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32341.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 32153.7 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 PBEPBE/cc-pVDZ

A	B	C
0.25501	0.06688	0.05862

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.178	-0.161	0.000
O2	1.084	-0.837	0.000
H3	1.769	-0.114	0.000
C4	-0.265	-0.210	2.476
C5	-0.265	-0.210	-2.476
C6	-0.265	0.650	1.217
C7	-0.265	0.650	-1.217
H8	0.659	-0.818	2.525
H9	0.659	-0.818	-2.525
H10	0.579	1.396	-1.251
H11	0.579	1.396	1.251
H12	-1.205	1.237	-1.144
H13	-1.205	1.237	1.144
H14	-1.129	-0.905	2.471
H15	-1.129	-0.905	-2.471
H16	-0.322	0.423	3.384
H17	-0.322	0.423	-3.384

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4322	1.9480	2.4784	2.4784	1.4654	1.4654	2.7397	2.7397	2.1364	2.1364	2.0779	2.0779	2.7498	2.7498	3.4370	3.4370
O2	1.4322		0.9962	2.8889	2.8889	2.3482	2.3482	2.5603	2.5603	2.6094	2.6094	3.2943	3.2943	3.3177	3.3177	3.8752	3.8752
H3	1.9480	0.9962		3.2060	3.2060	2.4905	2.4905	2.8463	2.8463	2.2936	2.2936	3.4609	3.4609	3.8894	3.8894	4.0141	4.0141
C4	2.4784	2.8889	3.2060		4.9527	1.5248	3.7925	1.1068	5.1217	4.1456	2.1899	4.0104	2.1807	1.1081	5.0700	1.1080	5.8947
C5	2.4784	2.8889	3.2060	4.9527		3.7925	1.5248	5.1217	1.1068	2.1899	4.1456	2.1807	4.0104	5.0700	1.1081	5.8947	1.1080
C6	1.4654	2.3482	2.4905	1.5248	3.7925		2.4347	2.1719	4.1243	2.7132	1.1274	2.6082	1.1109	2.1758	4.0947	2.1793	4.6073
C7	1.4654	2.3482	2.4905	3.7925	1.5248	2.4347		4.1243	2.1719	1.1274	2.7132	1.1109	2.6082	4.0947	2.1758	4.6073	2.1793
H8	2.7397	2.5603	2.8463	1.1068	5.1217	2.1719	4.1243		5.0492	4.3775	2.5557	4.5993	3.0992	1.7905	5.3065	1.8001	6.1166
H9	2.7397	2.5603	2.8463	5.1217	1.1068	4.1243	2.1719	5.0492		2.5557	4.3775	3.0992	4.5993	5.3065	1.7905	6.1166	1.8001
H10	2.1364	2.6094	2.2936	4.1456	2.1899	2.7132	1.1274	4.3775	2.5557		2.5017	1.7945	2.9903	4.6971	3.1144	4.8210	2.5122
H11	2.1364	2.6094	2.2936	2.1899	4.1456	1.1274	2.7132	2.5557	4.3775	2.5017		2.9903	1.7945	3.1144	4.6971	2.5122	4.8210
H12	2.0779	3.2943	3.4609	4.0104	2.1807	2.6082	1.1109	4.5993	3.0992	1.7945	2.9903		2.2872	4.2023	2.5210	4.6842	2.5420
H13	2.0779	3.2943	3.4609	2.1807	4.0104	1.1109	2.6082	3.0992	4.5993	2.9903	1.7945	2.2872		2.5210	4.2023	2.5420	4.6842
H14	2.7498	3.3177	3.8894	1.1081	5.0700	2.1758	4.0947	1.7905	5.3065	4.6971	3.1144	4.2023	2.5210		4.9421	1.8014	6.0574
H15	2.7498	3.3177	3.8894	5.0700	1.1081	4.0947	2.1758	5.3065	1.7905	3.1144	4.6971	2.5210	4.2023	4.9421		6.0574	1.8014
H16	3.4370	3.8752	4.0141	1.1080	5.8947	2.1793	4.6073	1.8001	6.1166	4.8210	2.5122	4.6842	2.5420	1.8014	6.0574		6.7679
H17	3.4370	3.8752	4.0141	5.8947	1.1080	4.6073	2.1793	6.1166	1.8001	2.5122	4.8210	2.5420	4.6842	6.0574	1.8014	6.7679

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.254	N1	C6	C4	111.942
N1	C6	H11	110.296	N1	C6	H13	106.713
N1	C7	C5	111.942	N1	C7	H10	110.296
N1	C7	H12	106.713	O2	N1	C6	108.266
O2	N1	C7	108.266	C4	C6	H11	110.423
C4	C6	H13	110.680	C5	C7	H10	110.423
C5	C7	H12	110.680	C6	N1	C7	112.350
C6	C4	H8	110.225	C6	C4	H14	110.453
C6	C4	H16	110.734	C7	C5	H9	110.225
C7	C5	H15	110.453	C7	C5	H17	110.734
H8	C4	H14	107.874	H8	C4	H16	108.729
H9	C5	H15	107.874	H9	C5	H17	108.729
H10	C7	H12	106.591	H11	C6	H13	106.591
H14	C4	H16	108.753	H15	C5	H17	108.753

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.149
2	O	-0.193
3	H	0.134
4	C	-0.033
5	C	-0.033
6	C	0.016
7	C	0.016
8	H	0.039
9	H	0.039
10	H	-0.014
11	H	-0.014
12	H	0.027
13	H	0.027
14	H	0.040
15	H	0.040
16	H	0.028
17	H	0.028

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

	x	y	z	Total
	0.195	1.940	0.000	1.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.146	0.462	0.000
y	0.462	-41.312	0.000
z	0.000	0.000	-38.079

Traceless
	x	y	z
x	2.550	0.462	0.000
y	0.462	-3.699	0.000
z	0.000	0.000	1.150

Polar
3z²-r²	2.299
x²-y²	4.166
xy	0.462
xz	0.000
yz	0.000

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

	x	y	z
x	8.617	-0.139	0.000
y	-0.139	8.378	0.000
z	0.000	0.000	10.901

<r²> (average value of r²) Å²

<r²>	212.576
(<r²>)^1/2	14.580

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)