CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-288.672898
Energy at 298.15K	-288.686354
HF Energy	-288.672898
Nuclear repulsion energy	264.483058

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3459	4.64
2	A'	3170	3027	34.24
3	A'	3155	3013	31.67
4	A'	3105	2964	32.88
5	A'	3074	2935	3.95
6	A'	2921	2789	173.19
7	A'	1514	1446	13.82
8	A'	1492	1425	0.56
9	A'	1486	1419	25.84
10	A'	1439	1374	22.54
11	A'	1417	1353	35.64
12	A'	1393	1330	0.61
13	A'	1309	1250	3.70
14	A'	1201	1147	2.95
15	A'	1171	1118	14.79
16	A'	1106	1056	2.72
17	A'	978	934	21.02
18	A'	829	792	2.82
19	A'	797	761	19.31
20	A'	467	446	4.96
21	A'	431	412	0.12
22	A'	215	205	0.29
23	A'	212	202	2.43
24	A'	114	109	0.49
25	A"	3170	3026	0.02
26	A"	3155	3012	12.19
27	A"	3093	2954	0.26
28	A"	3073	2934	48.15
29	A"	2908	2776	8.38
30	A"	1511	1443	0.94
31	A"	1487	1420	0.85
32	A"	1477	1410	2.54
33	A"	1414	1350	35.08
34	A"	1385	1322	16.54
35	A"	1305	1246	0.98
36	A"	1217	1162	3.98
37	A"	1107	1056	5.20
38	A"	1087	1037	17.66
39	A"	969	925	0.37
40	A"	807	771	0.07
41	A"	560	534	28.37
42	A"	415	396	108.38
43	A"	346	330	3.96
44	A"	246	235	0.05
45	A"	143	136	0.05

Unscaled Zero Point Vibrational Energy (zpe) 33743.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 32218.3 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 HSEh1PBE/6-31+G**

A	B	C
0.25798	0.06760	0.05933

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.177	-0.164	0.000
O2	1.013	-0.889	0.000
H3	1.778	-0.276	0.000
C4	-0.249	-0.185	2.486
C5	-0.249	-0.185	-2.486
C6	-0.249	0.659	1.213
C7	-0.249	0.659	-1.213
H8	0.667	-0.773	2.552
H9	0.667	-0.773	-2.552
H10	0.593	1.372	-1.228
H11	0.593	1.372	1.228
H12	-1.178	1.238	-1.157
H13	-1.178	1.238	1.157
H14	-1.101	-0.869	2.477
H15	-1.101	-0.869	-2.477
H16	-0.319	0.458	3.368
H17	-0.319	0.458	-3.368

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3930	1.9576	2.4873	2.4873	1.4675	1.4675	2.7561	2.7561	2.1125	2.1125	2.0756	2.0756	2.7364	2.7364	3.4277	3.4277
O2	1.3930		0.9801	2.8755	2.8755	2.3365	2.3365	2.5779	2.5779	2.6074	2.6074	3.2656	3.2656	3.2566	3.2566	3.8639	3.8639
H3	1.9576	0.9801		3.2088	3.2088	2.5401	2.5401	2.8272	2.8272	2.3726	2.3726	3.5170	3.5170	3.8437	3.8437	4.0344	4.0344
C4	2.4873	2.8755	3.2088		4.9723	1.5277	3.7939	1.0908	5.1544	4.1149	2.1715	4.0199	2.1578	1.0923	5.0824	1.0933	5.8895
C5	2.4873	2.8755	3.2088	4.9723		3.7939	1.5277	5.1544	1.0908	2.1715	4.1149	2.1578	4.0199	5.0824	1.0923	5.8895	1.0933
C6	1.4675	2.3365	2.5401	1.5277	3.7939		2.4254	2.1645	4.1308	2.6790	1.1037	2.6103	1.0965	2.1584	4.0837	2.1656	4.5854
C7	1.4675	2.3365	2.5401	3.7939	1.5277	2.4254		4.1308	2.1645	1.1037	2.6790	1.0965	2.6103	4.0837	2.1584	4.5854	2.1656
H8	2.7561	2.5779	2.8272	1.0908	5.1544	2.1645	4.1308		5.1040	4.3475	2.5221	4.6051	3.0658	1.7721	5.3320	1.7760	6.1263
H9	2.7561	2.5779	2.8272	5.1544	1.0908	4.1308	2.1645	5.1040		2.5221	4.3475	3.0658	4.6051	5.3320	1.7721	6.1263	1.7760
H10	2.1125	2.6074	2.3726	4.1149	2.1715	2.6790	1.1037	4.3475	2.5221		2.4570	1.7782	2.9742	4.6502	3.0742	4.7742	2.4989
H11	2.1125	2.6074	2.3726	2.1715	4.1149	1.1037	2.6790	2.5221	4.3475	2.4570		2.9742	1.7782	3.0742	4.6502	2.4989	4.7742
H12	2.0756	3.2656	3.5170	4.0199	2.1578	2.6103	1.0965	4.6051	3.0658	1.7782	2.9742		2.3135	4.2014	2.4876	4.6710	2.4971
H13	2.0756	3.2656	3.5170	2.1578	4.0199	1.0965	2.6103	3.0658	4.6051	2.9742	1.7782	2.3135		2.4876	4.2014	2.4971	4.6710
H14	2.7364	3.2566	3.8437	1.0923	5.0824	2.1584	4.0837	1.7721	5.3320	4.6502	3.0742	4.2014	2.4876		4.9550	1.7786	6.0446
H15	2.7364	3.2566	3.8437	5.0824	1.0923	4.0837	2.1584	5.3320	1.7721	3.0742	4.6502	2.4876	4.2014	4.9550		6.0446	1.7786
H16	3.4277	3.8639	4.0344	1.0933	5.8895	2.1656	4.5854	1.7760	6.1263	4.7742	2.4989	4.6710	2.4971	1.7786	6.0446		6.7355
H17	3.4277	3.8639	4.0344	5.8895	1.0933	4.5854	2.1656	6.1263	1.7760	2.4989	4.7742	2.4971	4.6710	6.0446	1.7786	6.7355

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	109.937	N1	C6	C4	112.268
N1	C6	H11	109.678	N1	C6	H13	107.210
N1	C7	C5	112.268	N1	C7	H10	109.678
N1	C7	H12	107.210	O2	N1	C6	109.509
O2	N1	C7	109.509	C4	C6	H11	110.183
C4	C6	H13	109.526	C5	C7	H10	110.183
C5	C7	H12	109.526	C6	N1	C7	111.454
C6	C4	H8	110.386	C6	C4	H14	109.825
C6	C4	H16	110.325	C7	C5	H9	110.386
C7	C5	H15	109.825	C7	C5	H17	110.325
H8	C4	H14	108.529	H8	C4	H16	108.803
H9	C5	H15	108.529	H9	C5	H17	108.803
H10	C7	H12	107.837	H11	C6	H13	107.837
H14	C4	H16	108.931	H15	C5	H17	108.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.065
2	O	-0.291
3	H	0.315
4	C	-0.528
5	C	-0.528
6	C	-0.275
7	C	-0.275
8	H	0.186
9	H	0.186
10	H	0.143
11	H	0.143
12	H	0.155
13	H	0.155
14	H	0.180
15	H	0.180
16	H	0.160
17	H	0.160

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

	x	y	z	Total
	0.130	2.367	0.000	2.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.383	0.736	0.000
y	0.736	-41.987	0.000
z	0.000	0.000	-37.955

Traceless
	x	y	z
x	2.588	0.736	0.000
y	0.736	-4.318	0.000
z	0.000	0.000	1.730

Polar
3z²-r²	3.459
x²-y²	4.604
xy	0.736
xz	0.000
yz	0.000

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

	x	y	z
x	8.957	0.000	0.000
y	0.000	8.887	0.000
z	0.000	0.000	10.802

<r²> (average value of r²) Å²

<r²>	210.595
(<r²>)^1/2	14.512

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)