CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-287.237082
Energy at 298.15K	-287.250873
HF Energy	-287.237082
Nuclear repulsion energy	265.689534

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4017	3641	5.24
2	A'	3255	2951	84.11
3	A'	3228	2925	67.04
4	A'	3218	2917	27.36
5	A'	3170	2874	2.49
6	A'	3061	2774	165.12
7	A'	1636	1483	10.49
8	A'	1615	1463	1.77
9	A'	1603	1453	12.58
10	A'	1567	1420	18.79
11	A'	1537	1393	44.13
12	A'	1521	1378	1.16
13	A'	1429	1296	8.34
14	A'	1328	1203	3.75
15	A'	1271	1152	12.75
16	A'	1169	1060	3.27
17	A'	1066	967	17.69
18	A'	890	806	2.13
19	A'	861	781	17.47
20	A'	494	448	4.17
21	A'	452	409	0.06
22	A'	227	205	0.52
23	A'	225	204	2.34
24	A'	108	98	0.41
25	A"	3253	2949	0.16
26	A"	3227	2925	18.28
27	A"	3200	2901	0.07
28	A"	3169	2873	69.87
29	A"	3047	2762	3.53
30	A"	1628	1475	0.33
31	A"	1607	1456	3.94
32	A"	1602	1452	0.00
33	A"	1541	1397	28.32
34	A"	1513	1372	20.76
35	A"	1413	1281	1.49
36	A"	1315	1192	4.09
37	A"	1191	1079	16.59
38	A"	1170	1061	10.17
39	A"	1008	913	0.03
40	A"	867	785	0.60
41	A"	588	533	24.53
42	A"	438	397	115.54
43	A"	369	335	5.17
44	A"	263	239	0.03
45	A"	133	121	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35743.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 32397.9 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 HF/Def2TZVPP

A	B	C
0.25935	0.06760	0.05957

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.137	-0.156	0.000
O2	1.126	-0.767	0.000
H3	1.784	-0.087	0.000
C4	-0.279	-0.224	2.473
C5	-0.279	-0.224	-2.473
C6	-0.279	0.628	1.214
C7	-0.279	0.628	-1.214
H8	0.651	-0.761	2.581
H9	0.651	-0.761	-2.581
H10	0.505	1.390	-1.267
H11	0.505	1.390	1.267
H12	-1.222	1.152	-1.133
H13	-1.222	1.152	1.133
H14	-1.083	-0.947	2.436
H15	-1.083	-0.947	-2.436
H16	-0.418	0.400	3.348
H17	-0.418	0.400	-3.348

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4028	1.9226	2.4777	2.4777	1.4525	1.4525	2.7653	2.7653	2.0996	2.0996	2.0427	2.0427	2.7297	2.7297	3.4057	3.4057
O2	1.4028		0.9461	2.8952	2.8952	2.3221	2.3221	2.6240	2.6240	2.5772	2.5772	3.2371	3.2371	3.2930	3.2930	3.8670	3.8670
H3	1.9226	0.9461		3.2232	3.2232	2.4983	2.4983	2.8979	2.8979	2.3290	2.3290	3.4434	3.4434	3.8590	3.8590	4.0368	4.0368
C4	2.4777	2.8952	3.2232		4.9456	1.5193	3.7842	1.0794	5.1663	4.1479	2.1609	3.9727	2.1400	1.0821	5.0262	1.0837	5.8560
C5	2.4777	2.8952	3.2232	4.9456		3.7842	1.5193	5.1663	1.0794	2.1609	4.1479	2.1400	3.9727	5.0262	1.0821	5.8560	1.0837
C6	1.4525	2.3221	2.4983	1.5193	3.7842		2.4288	2.1587	4.1468	2.7117	1.0941	2.5833	1.0825	2.1487	4.0557	2.1505	4.5705
C7	1.4525	2.3221	2.4983	3.7842	1.5193	2.4288		4.1468	2.1587	1.0941	2.7117	1.0825	2.5833	4.0557	2.1487	4.5705	2.1505
H8	2.7653	2.6240	2.8979	1.0794	5.1663	2.1587	4.1468		5.1614	4.4107	2.5242	4.5781	3.0442	1.7500	5.3109	1.7545	6.1353
H9	2.7653	2.6240	2.8979	5.1663	1.0794	4.1468	2.1587	5.1614		2.5242	4.4107	3.0442	4.5781	5.3109	1.7500	6.1353	1.7545
H10	2.0996	2.5772	2.3290	4.1479	2.1609	2.7117	1.0941	4.4107	2.5242		2.5348	1.7482	2.9662	4.6574	3.0567	4.8099	2.4820
H11	2.0996	2.5772	2.3290	2.1609	4.1479	1.0941	2.7117	2.5242	4.4107	2.5348		2.9662	1.7482	3.0567	4.6574	2.4820	4.8099
H12	2.0427	3.2371	3.4434	3.9727	2.1400	2.5833	1.0825	4.5781	3.0442	1.7482	2.9662		2.2652	4.1422	2.4745	4.6144	2.4746
H13	2.0427	3.2371	3.4434	2.1400	3.9727	1.0825	2.5833	3.0442	4.5781	2.9662	1.7482	2.2652		2.4745	4.1422	2.4746	4.6144
H14	2.7297	3.2930	3.8590	1.0821	5.0262	2.1487	4.0557	1.7500	5.3109	4.6574	3.0567	4.1422	2.4745		4.8713	1.7574	5.9758
H15	2.7297	3.2930	3.8590	5.0262	1.0821	4.0557	2.1487	5.3109	1.7500	3.0567	4.6574	2.4745	4.1422	4.8713		5.9758	1.7574
H16	3.4057	3.8670	4.0368	1.0837	5.8560	2.1505	4.5705	1.7545	6.1353	4.8099	2.4820	4.6144	2.4746	1.7574	5.9758		6.6966
H17	3.4057	3.8670	4.0368	5.8560	1.0837	4.5705	2.1505	6.1353	1.7545	2.4820	4.8099	2.4746	4.6144	5.9758	1.7574	6.6966

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	108.304	N1	C6	C4	112.949
N1	C6	H11	110.282	N1	C6	H13	106.462
N1	C7	C5	112.949	N1	C7	H10	110.282
N1	C7	H12	106.462	O2	N1	C6	108.821
O2	N1	C7	108.821	C4	C6	H11	110.494
C4	C6	H13	109.523	C5	C7	H10	110.494
C5	C7	H12	109.523	C6	N1	C7	113.456
C6	C4	H8	111.212	C6	C4	H14	110.243
C6	C4	H16	110.292	C7	C5	H9	111.212
C7	C5	H15	110.243	C7	C5	H17	110.292
H8	C4	H14	108.123	H8	C4	H16	108.413
H9	C5	H15	108.123	H9	C5	H17	108.413
H10	C7	H12	106.872	H11	C6	H13	106.872
H14	C4	H16	108.475	H15	C5	H17	108.475

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.006
2	O	-0.352
3	H	0.186
4	C	-0.158
5	C	-0.158
6	C	0.023
7	C	0.023
8	H	0.066
9	H	0.066
10	H	0.008
11	H	0.008
12	H	0.042
13	H	0.042
14	H	0.057
15	H	0.057
16	H	0.047
17	H	0.047

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

	x	y	z	Total
	0.131	2.380	0.000	2.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.956	1.171	0.000
y	1.171	-41.335	0.000
z	0.000	0.000	-38.244

Traceless
	x	y	z
x	2.833	1.171	0.000
y	1.171	-3.735	0.000
z	0.000	0.000	0.902

Polar
3z²-r²	1.804
x²-y²	4.379
xy	1.171
xz	0.000
yz	0.000

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

	x	y	z
x	8.426	-0.128	0.000
y	-0.128	8.222	0.000
z	0.000	0.000	10.109

<r²> (average value of r²) Å²

<r²>	209.922
(<r²>)^1/2	14.489

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)