CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-289.091173
Energy at 298.15K	-289.104531
HF Energy	-289.091173
Nuclear repulsion energy	263.460095

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3452	4.33
2	A'	3123	3006	41.75
3	A'	3104	2988	38.45
4	A'	3067	2953	29.87
5	A'	3043	2929	4.01
6	A'	2898	2790	153.71
7	A'	1514	1458	9.94
8	A'	1491	1436	0.62
9	A'	1487	1431	19.31
10	A'	1432	1378	22.74
11	A'	1413	1360	29.16
12	A'	1401	1349	5.96
13	A'	1308	1259	4.52
14	A'	1187	1142	0.51
15	A'	1163	1120	13.19
16	A'	1069	1029	2.88
17	A'	947	912	14.11
18	A'	830	799	1.81
19	A'	770	741	20.60
20	A'	457	440	3.86
21	A'	423	407	0.14
22	A'	214	206	0.14
23	A'	211	203	2.42
24	A'	109	105	0.34
25	A"	3122	3005	0.02
26	A"	3104	2988	12.22
27	A"	3054	2940	0.00
28	A"	3042	2928	49.02
29	A"	2885	2777	7.04
30	A"	1511	1455	0.70
31	A"	1488	1432	0.74
32	A"	1477	1422	2.05
33	A"	1413	1360	12.64
34	A"	1381	1329	30.16
35	A"	1304	1255	1.44
36	A"	1203	1158	3.24
37	A"	1095	1054	3.12
38	A"	1075	1035	23.45
39	A"	949	914	0.10
40	A"	808	778	0.17
41	A"	545	524	19.64
42	A"	387	372	98.31
43	A"	343	330	1.07
44	A"	243	234	0.00
45	A"	137	132	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33405.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 32156.5 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 B3LYP/Def2TZVPP

A	B	C
0.25336	0.06695	0.05878

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.136	-0.160	0.000
O2	1.158	-0.778	0.000
H3	1.819	-0.061	0.000
C4	-0.288	-0.222	2.484
C5	-0.288	-0.222	-2.484
C6	-0.288	0.631	1.222
C7	-0.288	0.631	-1.222
H8	0.652	-0.759	2.590
H9	0.652	-0.759	-2.590
H10	0.502	1.403	-1.275
H11	0.502	1.403	1.275
H12	-1.240	1.158	-1.131
H13	-1.240	1.158	1.131
H14	-1.094	-0.954	2.445
H15	-1.094	-0.954	-2.445
H16	-0.430	0.403	3.367
H17	-0.430	0.403	-3.367

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4342	1.9582	2.4891	2.4891	1.4634	1.4634	2.7723	2.7723	2.1155	2.1155	2.0584	2.0584	2.7430	2.7430	3.4260	3.4260
O2	1.4342		0.9757	2.9274	2.9274	2.3598	2.3598	2.6387	2.6387	2.6101	2.6101	3.2833	3.2833	3.3288	3.3288	3.9053	3.9053
H3	1.9582	0.9757		3.2612	3.2612	2.5322	2.5322	2.9252	2.9252	2.3460	2.3460	3.4822	3.4822	3.9069	3.9069	4.0753	4.0753
C4	2.4891	2.9274	3.2612		4.9674	1.5228	3.8022	1.0877	5.1875	4.1700	2.1733	3.9849	2.1539	1.0899	5.0473	1.0910	5.8853
C5	2.4891	2.9274	3.2612	4.9674		3.8022	1.5228	5.1875	1.0877	2.1733	4.1700	2.1539	3.9849	5.0473	1.0899	5.8853	1.0910
C6	1.4634	2.3598	2.5322	1.5228	3.8022		2.4435	2.1646	4.1642	2.7299	1.1056	2.5926	1.0921	2.1578	4.0747	2.1615	4.5961
C7	1.4634	2.3598	2.5322	3.8022	1.5228	2.4435		4.1642	2.1646	1.1056	2.7299	1.0921	2.5926	4.0747	2.1578	4.5961	2.1615
H8	2.7723	2.6387	2.9252	1.0877	5.1875	2.1646	4.1642		5.1792	4.4306	2.5346	4.5935	3.0629	1.7630	5.3321	1.7677	6.1642
H9	2.7723	2.6387	2.9252	5.1875	1.0877	4.1642	2.1646	5.1792		2.5346	4.4306	3.0629	4.5935	5.3321	1.7630	6.1642	1.7677
H10	2.1155	2.6101	2.3460	4.1700	2.1733	2.7299	1.1056	4.4306	2.5346		2.5497	1.7643	2.9803	4.6835	3.0771	4.8383	2.4982
H11	2.1155	2.6101	2.3460	2.1733	4.1700	1.1056	2.7299	2.5346	4.4306	2.5497		2.9803	1.7643	3.0771	4.6835	2.4982	4.8383
H12	2.0584	3.2833	3.4822	3.9849	2.1539	2.5926	1.0921	4.5935	3.0629	1.7643	2.9803		2.2627	4.1558	2.4915	4.6322	2.4945
H13	2.0584	3.2833	3.4822	2.1539	3.9849	1.0921	2.5926	3.0629	4.5935	2.9803	1.7643	2.2627		2.4915	4.1558	2.4945	4.6322
H14	2.7430	3.3288	3.9069	1.0899	5.0473	2.1578	4.0747	1.7630	5.3321	4.6835	3.0771	4.1558	2.4915		4.8893	1.7702	6.0045
H15	2.7430	3.3288	3.9069	5.0473	1.0899	4.0747	2.1578	5.3321	1.7630	3.0771	4.6835	2.4915	4.1558	4.8893		6.0045	1.7702
H16	3.4260	3.9053	4.0753	1.0910	5.8853	2.1615	4.5961	1.7677	6.1642	4.8383	2.4982	4.6322	2.4945	1.7702	6.0045		6.7331
H17	3.4260	3.9053	4.0753	5.8853	1.0910	4.5961	2.1615	6.1642	1.7677	2.4982	4.8383	2.4945	4.6322	6.0045	1.7702	6.7331

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.157	N1	C6	C4	112.913
N1	C6	H11	110.091	N1	C6	H13	106.412
N1	C7	C5	112.913	N1	C7	H10	110.091
N1	C7	H12	106.412	O2	N1	C6	109.055
O2	N1	C7	109.055	C4	C6	H11	110.546
C4	C6	H13	109.821	C5	C7	H10	110.546
C5	C7	H12	109.821	C6	N1	C7	113.208
C6	C4	H8	110.930	C6	C4	H14	110.259
C6	C4	H16	110.486	C7	C5	H9	110.930
C7	C5	H15	110.259	C7	C5	H17	110.486
H8	C4	H14	108.109	H8	C4	H16	108.456
H9	C5	H15	108.109	H9	C5	H17	108.456
H10	C7	H12	106.798	H11	C6	H13	106.798
H14	C4	H16	108.521	H15	C5	H17	108.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.035
2	O	-0.288
3	H	0.157
4	C	-0.230
5	C	-0.230
6	C	-0.019
7	C	-0.019
8	H	0.089
9	H	0.089
10	H	0.027
11	H	0.027
12	H	0.064
13	H	0.064
14	H	0.081
15	H	0.081
16	H	0.072
17	H	0.072

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

	x	y	z	Total
	0.018	2.231	0.000	2.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.624	0.929	0.000
y	0.929	-41.741	0.000
z	0.000	0.000	-38.438

Traceless
	x	y	z
x	2.465	0.929	0.000
y	0.929	-3.709	0.000
z	0.000	0.000	1.244

Polar
3z²-r²	2.488
x²-y²	4.117
xy	0.929
xz	0.000
yz	0.000

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

	x	y	z
x	9.264	-0.070	0.000
y	-0.070	9.011	0.000
z	0.000	0.000	11.377

<r²> (average value of r²) Å²

<r²>	212.479
(<r²>)^1/2	14.577

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)