CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-288.817316
Energy at 298.15K	-288.830859
HF Energy	-288.817316
Nuclear repulsion energy	264.949768

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3373	3.35
2	A	3193	3024	27.72
3	A	3174	3006	27.60
4	A	3128	2962	32.67
5	A	3098	2934	3.02
6	A	2963	2806	134.02
7	A	1543	1462	10.50
8	A	1523	1442	0.01
9	A	1518	1438	22.57
10	A	1468	1391	43.63
11	A	1452	1375	20.93
12	A	1414	1339	0.12
13	A	1328	1258	3.55
14	A	1223	1159	2.55
15	A	1190	1127	13.47
16	A	1118	1059	1.79
17	A	997	944	17.32
18	A	837	792	2.26
19	A	815	772	15.84
20	A	477	452	4.48
21	A	436	413	0.11
22	A	223	211	1.72
23	A	197	187	0.57
24	A	115	108	0.43
25	A	3192	3023	0.62
26	A	3174	3006	12.69
27	A	3117	2952	0.26
28	A	3098	2933	33.01
29	A	2954	2797	3.67
30	A	1540	1459	0.34
31	A	1519	1439	0.99
32	A	1509	1429	2.19
33	A	1440	1364	30.40
34	A	1403	1329	22.88
35	A	1318	1248	1.82
36	A	1230	1165	1.82
37	A	1119	1060	3.39
38	A	1101	1043	20.81
39	A	977	925	0.25
40	A	813	770	0.01
41	A	583	552	61.00
42	A	494	467	64.50
43	A	361	341	5.41
44	A	250	237	0.04
45	A	129	122	0.18

Unscaled Zero Point Vibrational Energy (zpe) 34154.4 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 32344.2 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 M06-2X/6-31G*

A	B	C
0.26222	0.06797	0.05961

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.183	-0.157	0.000
O2	1.007	-0.894	0.000
H3	1.778	-0.283	0.000
C4	-0.247	-0.189	2.484
C5	-0.247	-0.189	-2.484
C6	-0.247	0.665	1.217
C7	-0.247	0.665	-1.217
H8	0.667	-0.782	2.539
H9	0.667	-0.782	-2.539
H10	0.602	1.373	-1.231
H11	0.602	1.373	1.231
H12	-1.170	1.250	-1.164
H13	-1.170	1.250	1.164
H14	-1.101	-0.869	2.468
H15	-1.101	-0.869	-2.468
H16	-0.312	0.443	3.373
H17	-0.312	0.443	-3.373

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3995	1.9651	2.4852	2.4852	1.4694	1.4694	2.7496	2.7496	2.1151	2.1151	2.0759	2.0759	2.7284	2.7284	3.4289	3.4289
O2	1.3995		0.9842	2.8706	2.8706	2.3414	2.3414	2.5644	2.5644	2.6117	2.6117	3.2698	3.2698	3.2463	3.2463	3.8613	3.8613
H3	1.9651	0.9842		3.2066	3.2066	2.5456	2.5456	2.8166	2.8166	2.3754	2.3754	3.5213	3.5213	3.8380	3.8380	4.0347	4.0347
C4	2.4852	2.8706	3.2066		4.9683	1.5284	3.7979	1.0906	5.1401	4.1191	2.1756	4.0291	2.1600	1.0921	5.0714	1.0934	5.8920
C5	2.4852	2.8706	3.2066	4.9683		3.7979	1.5284	5.1401	1.0906	2.1756	4.1191	2.1600	4.0291	5.0714	1.0921	5.8920	1.0934
C6	1.4694	2.3414	2.5456	1.5284	3.7979		2.4331	2.1628	4.1273	2.6861	1.1062	2.6197	1.0944	2.1564	4.0819	2.1691	4.5958
C7	1.4694	2.3414	2.5456	3.7979	1.5284	2.4331		4.1273	2.1628	1.1062	2.6861	1.0944	2.6197	4.0819	2.1564	4.5958	2.1691
H8	2.7496	2.5644	2.8166	1.0906	5.1401	2.1628	4.1273		5.0785	4.3437	2.5224	4.6064	3.0650	1.7716	5.3113	1.7767	6.1172
H9	2.7496	2.5644	2.8166	5.1401	1.0906	4.1273	2.1628	5.0785		2.5224	4.3437	3.0650	4.6064	5.3113	1.7716	6.1172	1.7767
H10	2.1151	2.6117	2.3754	4.1191	2.1756	2.6861	1.1062	4.3437	2.5224		2.4624	1.7783	2.9825	4.6496	3.0762	4.7858	2.5081
H11	2.1151	2.6117	2.3754	2.1756	4.1191	1.1062	2.6861	2.5224	4.3437	2.4624		2.9825	1.7783	3.0762	4.6496	2.5081	4.7858
H12	2.0759	3.2698	3.5213	4.0291	2.1600	2.6197	1.0944	4.6064	3.0650	1.7783	2.9825		2.3284	4.2059	2.4891	4.6878	2.5034
H13	2.0759	3.2698	3.5213	2.1600	4.0291	1.0944	2.6197	3.0650	4.6064	2.9825	1.7783	2.3284		2.4891	4.2059	2.5034	4.6878
H14	2.7284	3.2463	3.8380	1.0921	5.0714	2.1564	4.0819	1.7716	5.3113	4.6496	3.0762	4.2059	2.4891		4.9367	1.7791	6.0392
H15	2.7284	3.2463	3.8380	5.0714	1.0921	4.0819	2.1564	5.3113	1.7716	3.0762	4.6496	2.4891	4.2059	4.9367		6.0392	1.7791
H16	3.4289	3.8613	4.0347	1.0934	5.8920	2.1691	4.5958	1.7767	6.1172	4.7858	2.5081	4.6878	2.5034	1.7791	6.0392		6.7468
H17	3.4289	3.8613	4.0347	5.8920	1.0934	4.5958	2.1691	6.1172	1.7767	2.5081	4.7858	2.5034	4.6878	6.0392	1.7791	6.7468

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	109.829	N1	C6	C4	111.977
N1	C6	H11	109.607	N1	C6	H13	107.227
N1	C7	C5	111.977	N1	C7	H10	109.607
N1	C7	H12	107.227	O2	N1	C6	109.372
O2	N1	C7	109.372	C4	C6	H11	110.307
C4	C6	H13	109.774	C5	C7	H10	110.307
C5	C7	H12	109.774	C6	N1	C7	111.773
C6	C4	H8	110.224	C6	C4	H14	109.631
C6	C4	H16	110.559	C7	C5	H9	110.224
C7	C5	H15	109.631	C7	C5	H17	110.559
H8	C4	H14	108.514	H8	C4	H16	108.883
H9	C5	H15	108.514	H9	C5	H17	108.883
H10	C7	H12	107.815	H11	C6	H13	107.815
H14	C4	H16	108.987	H15	C5	H17	108.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.185
2	O	-0.526
3	H	0.382
4	C	-0.476
5	C	-0.476
6	C	-0.146
7	C	-0.146
8	H	0.180
9	H	0.180
10	H	0.112
11	H	0.112
12	H	0.163
13	H	0.163
14	H	0.176
15	H	0.176
16	H	0.156
17	H	0.156

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

	x	y	z	Total
	0.382	2.293	0.000	2.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.679	0.576	0.000
y	0.576	-41.251	0.000
z	0.000	0.000	-37.464

Traceless
	x	y	z
x	2.679	0.576	0.000
y	0.576	-4.180	0.000
z	0.000	0.000	1.501

Polar
3z²-r²	3.003
x²-y²	4.573
xy	0.576
xz	0.000
yz	0.000

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

	x	y	z
x	7.848	-0.170	0.000
y	-0.170	7.466	0.000
z	0.000	0.000	9.281

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: M06-2X/6-31G*

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: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)