CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-287.175529
Energy at 298.15K	-287.189371
Nuclear repulsion energy	265.643831

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4002	3620	0.67
2	A	3279	2965	105.82
3	A	3249	2938	82.72
4	A	3243	2933	31.58
5	A	3190	2885	2.31
6	A	3083	2788	192.35
7	A	1652	1494	13.10
8	A	1630	1475	2.57
9	A	1620	1465	15.11
10	A	1583	1432	39.36
11	A	1565	1416	28.50
12	A	1530	1384	0.19
13	A	1446	1308	6.16
14	A	1337	1209	2.42
15	A	1279	1157	13.73
16	A	1177	1065	3.01
17	A	1074	971	18.18
18	A	894	809	2.04
19	A	868	785	19.07
20	A	497	450	4.78
21	A	454	410	0.10
22	A	231	209	0.17
23	A	224	203	2.68
24	A	109	99	0.49
25	A	3276	2963	0.01
26	A	3248	2938	23.92
27	A	3225	2917	0.07
28	A	3189	2884	80.49
29	A	3068	2775	3.58
30	A	1644	1487	0.41
31	A	1623	1468	3.54
32	A	1619	1464	0.21
33	A	1556	1407	34.31
34	A	1524	1378	18.42
35	A	1424	1288	1.79
36	A	1322	1196	3.29
37	A	1198	1084	15.76
38	A	1179	1066	10.40
39	A	1014	917	0.02
40	A	870	787	0.46
41	A	594	537	35.45
42	A	464	420	127.66
43	A	370	335	5.44
44	A	268	242	0.06
45	A	135	122	0.35

Unscaled Zero Point Vibrational Energy (zpe) 36013.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 32570.2 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 HF/6-311G*

A	B	C
0.25997	0.06764	0.05965

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.191	0.000
O2	-1.340	-0.168	0.000
H3	-1.401	-1.114	0.000
C4	0.057	0.368	2.456
C5	0.057	0.368	-2.456
C6	0.625	-0.298	1.213
C7	0.625	-0.298	-1.213
H8	-0.999	0.161	2.567
H9	-0.999	0.161	-2.567
H10	0.526	-1.387	-1.288
H11	0.526	-1.387	1.288
H12	1.685	-0.084	-1.135
H13	1.685	-0.084	1.135
H14	0.184	1.443	2.398
H15	0.184	1.443	-2.398
H16	0.570	0.009	3.343
H17	0.570	0.009	-3.343

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.3876	1.9143	2.4635	2.4635	1.4497	1.4497	2.7544	2.7544	2.1036	2.1036	2.0501	2.0501	2.7111	2.7111	3.3964	3.3964
O2	1.3876		0.9480	2.8766	2.8766	2.3138	2.3138	2.6102	2.6102	2.5746	2.5746	3.2325	3.2325	3.2659	3.2659	3.8547	3.8547
H3	1.9143	0.9480		3.2181	3.2181	2.4990	2.4990	2.8940	2.8940	2.3337	2.3337	3.4457	3.4457	3.8466	3.8466	4.0402	4.0402
C4	2.4635	2.8766	3.2181		4.9130	1.5202	3.7727	1.0818	5.1373	4.1617	2.1603	3.9691	2.1446	1.0837	4.9733	1.0856	5.8335
C5	2.4635	2.8766	3.2181	4.9130		3.7727	1.5202	5.1373	1.0818	2.1603	4.1617	2.1446	3.9691	4.9733	1.0837	5.8335	1.0856
C6	1.4497	2.3138	2.4990	1.5202	3.7727		2.4267	2.1633	4.1398	2.7300	1.0968	2.5853	1.0838	2.1508	4.0327	2.1525	4.5672
C7	1.4497	2.3138	2.4990	3.7727	1.5202	2.4267		4.1398	2.1633	1.0968	2.7300	1.0838	2.5853	4.0327	2.1508	4.5672	2.1525
H8	2.7544	2.6102	2.8940	1.0818	5.1373	2.1633	4.1398		5.1336	4.4248	2.5215	4.5790	3.0516	1.7523	5.2619	1.7571	6.1167
H9	2.7544	2.6102	2.8940	5.1373	1.0818	4.1398	2.1633	5.1336		2.5215	4.4248	3.0516	4.5790	5.2619	1.7523	6.1167	1.7571
H10	2.1036	2.5746	2.3337	4.1617	2.1603	2.7300	1.0968	4.4248	2.5215		2.5754	1.7509	2.9854	4.6592	3.0590	4.8370	2.4852
H11	2.1036	2.5746	2.3337	2.1603	4.1617	1.0968	2.7300	2.5215	4.4248	2.5754		2.9854	1.7509	3.0590	4.6592	2.4852	4.8370
H12	2.0501	3.2325	3.4457	3.9691	2.1446	2.5853	1.0838	4.5790	3.0516	1.7509	2.9854		2.2704	4.1309	2.4854	4.6161	2.4753
H13	2.0501	3.2325	3.4457	2.1446	3.9691	1.0838	2.5853	3.0516	4.5790	2.9854	1.7509	2.2704		2.4854	4.1309	2.4753	4.6161
H14	2.7111	3.2659	3.8466	1.0837	4.9733	2.1508	4.0327	1.7523	5.2619	4.6592	3.0590	4.1309	2.4854		4.7954	1.7605	5.9299
H15	2.7111	3.2659	3.8466	4.9733	1.0837	4.0327	2.1508	5.2619	1.7523	3.0590	4.6592	2.4854	4.1309	4.7954		5.9299	1.7605
H16	3.3964	3.8547	4.0402	1.0856	5.8335	2.1525	4.5672	1.7571	6.1167	4.8370	2.4852	4.6161	2.4753	1.7605	5.9299		6.6866
H17	3.3964	3.8547	4.0402	5.8335	1.0856	4.5672	2.1525	6.1167	1.7571	2.4852	4.8370	2.4753	4.6161	5.9299	1.7605	6.6866

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	108.637	N1	C6	C4	112.071
N1	C6	H11	110.626	N1	C6	H13	107.155
N1	C7	C5	112.071	N1	C7	H10	110.626
N1	C7	H12	107.155	O2	N1	C6	109.250
O2	N1	C7	109.250	C4	C6	H11	110.221
C4	C6	H13	109.758	C5	C7	H10	110.221
C5	C7	H12	109.758	C6	N1	C7	113.640
C6	C4	H8	111.372	C6	C4	H14	110.245
C6	C4	H16	110.276	C7	C5	H9	111.372
C7	C5	H15	110.245	C7	C5	H17	110.276
H8	C4	H14	108.029	H8	C4	H16	108.334
H9	C5	H15	108.029	H9	C5	H17	108.334
H10	C7	H12	106.826	H11	C6	H13	106.826
H14	C4	H16	108.497	H15	C5	H17	108.497

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	N	-0.157	-0.225	-0.175
2	O	-0.556	-0.524	-0.537
3	H	0.398	0.431	0.438
4	C	-0.600	-0.053	-0.114
5	C	-0.600	-0.053	-0.114
6	C	-0.254	0.124	0.093
7	C	-0.254	0.124	0.093
8	H	0.225	0.036	0.052
9	H	0.225	0.036	0.052
10	H	0.161	-0.012	-0.005
11	H	0.161	-0.012	-0.005
12	H	0.208	0.035	0.047
13	H	0.208	0.035	0.047
14	H	0.217	0.025	0.038
15	H	0.217	0.025	0.038
16	H	0.200	0.004	0.026
17	H	0.200	0.004	0.026

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

	x	y	z	Total
	1.479	-2.076	0.000	2.549
CHELPG
AIM
ESP	1.442	-2.090	0.000	2.540

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.155	2.655	0.000
y	2.655	-38.532	0.000
z	0.000	0.000	-38.372

Traceless
	x	y	z
x	-1.703	2.655	0.000
y	2.655	0.731	0.000
z	0.000	0.000	0.972

Polar
3z²-r²	1.944
x²-y²	-1.623
xy	2.655
xz	0.000
yz	0.000

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

	x	y	z
x	7.770	0.110	0.000
y	0.110	7.526	0.000
z	0.000	0.000	9.058

<r²> (average value of r²) Å²

<r²>	209.872
(<r²>)^1/2	14.487

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)