CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-288.874553
Energy at 298.15K	-288.887983
Nuclear repulsion energy	264.167189

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3444	7.25
2	A	3165	3034	34.89
3	A	3149	3018	33.79
4	A	3091	2962	38.55
5	A	3068	2940	3.59
6	A	2914	2792	155.39
7	A	1522	1459	9.98
8	A	1499	1437	2.01
9	A	1492	1430	20.17
10	A	1442	1382	25.90
11	A	1425	1366	29.38
12	A	1395	1337	0.15
13	A	1311	1257	3.97
14	A	1193	1144	1.60
15	A	1172	1123	13.21
16	A	1093	1048	2.29
17	A	969	929	17.56
18	A	830	795	3.07
19	A	790	757	17.35
20	A	460	441	4.51
21	A	428	410	0.11
22	A	210	202	2.48
23	A	209	201	0.04
24	A	110	106	0.37
25	A	3165	3033	0.19
26	A	3149	3018	12.65
27	A	3081	2953	0.13
28	A	3067	2940	42.34
29	A	2902	2781	6.87
30	A	1519	1456	0.35
31	A	1492	1430	1.50
32	A	1485	1424	2.51
33	A	1414	1355	32.91
34	A	1383	1326	21.47
35	A	1306	1251	1.99
36	A	1212	1162	1.33
37	A	1102	1057	2.67
38	A	1082	1037	22.94
39	A	964	924	0.46
40	A	809	775	0.00
41	A	559	535	33.77
42	A	437	419	86.69
43	A	347	333	4.50
44	A	244	234	0.02
45	A	141	135	0.12

Unscaled Zero Point Vibrational Energy (zpe) 33695.4 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 32293.7 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 B3PW91/6-31G**

A	B	C
0.25835	0.06746	0.05917

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.228	0.000
O2	-1.340	-0.235	0.000
H3	-1.291	-1.212	0.000
C4	0.024	0.342	2.465
C5	0.024	0.342	-2.465
C6	0.654	-0.246	1.213
C7	0.654	-0.246	-1.213
H8	-1.032	0.067	2.529
H9	-1.032	0.067	-2.529
H10	0.641	-1.355	-1.259
H11	0.641	-1.355	1.259
H12	1.707	0.053	-1.143
H13	1.707	0.053	1.143
H14	0.089	1.433	2.447
H15	0.089	1.433	-2.447
H16	0.535	-0.026	3.360
H17	0.535	-0.026	-3.360

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4179	1.9337	2.4682	2.4682	1.4572	1.4572	2.7361	2.7361	2.1217	2.1217	2.0615	2.0615	2.7295	2.7295	3.4122	3.4122
O2	1.4179		0.9781	2.8760	2.8760	2.3345	2.3345	2.5658	2.5658	2.6016	2.6016	3.2672	3.2672	3.2886	3.2886	3.8541	3.8541
H3	1.9337	0.9781		3.1969	3.1969	2.4880	2.4880	2.8460	2.8460	2.3111	2.3111	3.4489	3.4489	3.8587	3.8587	4.0044	4.0044
C4	2.4682	2.8760	3.1969		4.9308	1.5200	3.7781	1.0922	5.1122	4.1390	2.1719	3.9922	2.1595	1.0935	5.0329	1.0943	5.8598
C5	2.4682	2.8760	3.1969	4.9308		3.7781	1.5200	5.1122	1.0922	2.1719	4.1390	2.1595	3.9922	5.0329	1.0935	5.8598	1.0943
C6	1.4572	2.3345	2.4880	1.5200	3.7781		2.4263	2.1613	4.1163	2.7098	1.1109	2.5980	1.0963	2.1586	4.0664	2.1618	4.5804
C7	1.4572	2.3345	2.4880	3.7781	1.5200	2.4263		4.1163	2.1613	1.1109	2.7098	1.0963	2.5980	4.0664	2.1586	4.5804	2.1618
H8	2.7361	2.5658	2.8460	1.0922	5.1122	2.1613	4.1163		5.0583	4.3786	2.5370	4.5808	3.0690	1.7686	5.2808	1.7760	6.0951
H9	2.7361	2.5658	2.8460	5.1122	1.0922	4.1163	2.1613	5.0583		2.5370	4.3786	3.0690	4.5808	5.2808	1.7686	6.0951	1.7760
H10	2.1217	2.6016	2.3111	4.1390	2.1719	2.7098	1.1109	4.3786	2.5370		2.5178	1.7699	2.9815	4.6707	3.0809	4.8081	2.4892
H11	2.1217	2.6016	2.3111	2.1719	4.1390	1.1109	2.7098	2.5370	4.3786	2.5178		2.9815	1.7699	3.0809	4.6707	2.4892	4.8081
H12	2.0615	3.2672	3.4489	3.9922	2.1595	2.5980	1.0963	4.5808	3.0690	1.7699	2.9815		2.2864	4.1726	2.4940	4.6542	2.5090
H13	2.0615	3.2672	3.4489	2.1595	3.9922	1.0963	2.5980	3.0690	4.5808	2.9815	1.7699	2.2864		2.4940	4.1726	2.5090	4.6542
H14	2.7295	3.2886	3.8587	1.0935	5.0329	2.1586	4.0664	1.7686	5.2808	4.6707	3.0809	4.1726	2.4940		4.8946	1.7777	6.0047
H15	2.7295	3.2886	3.8587	5.0329	1.0935	4.0664	2.1586	5.2808	1.7686	3.0809	4.6707	2.4940	4.1726	4.8946		6.0047	1.7777
H16	3.4122	3.8541	4.0044	1.0943	5.8598	2.1618	4.5804	1.7760	6.0951	4.8081	2.4892	4.6542	2.5090	1.7777	6.0047		6.7209
H17	3.4122	3.8541	4.0044	5.8598	1.0943	4.5804	2.1618	6.0951	1.7760	2.4892	4.8081	2.5090	4.6542	6.0047	1.7777	6.7209

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.154	N1	C6	C4	111.982
N1	C6	H11	110.703	N1	C6	H13	106.817
N1	C7	C5	111.982	N1	C7	H10	110.703
N1	C7	H12	106.817	O2	N1	C6	108.573
O2	N1	C7	108.573	C4	C6	H11	110.319
C4	C6	H13	110.206	C5	C7	H10	110.319
C5	C7	H12	110.206	C6	N1	C7	112.719
C6	C4	H8	110.597	C6	C4	H14	110.307
C6	C4	H16	110.513	C7	C5	H9	110.597
C7	C5	H15	110.307	C7	C5	H17	110.513
H8	C4	H14	108.033	H8	C4	H16	108.633
H9	C5	H15	108.033	H9	C5	H17	108.633
H10	C7	H12	106.618	H11	C6	H13	106.618
H14	C4	H16	108.689	H15	C5	H17	108.689

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.185
2	O	-0.431
3	H	0.297
4	C	-0.386
5	C	-0.386
6	C	-0.085
7	C	-0.085
8	H	0.149
9	H	0.149
10	H	0.084
11	H	0.084
12	H	0.131
13	H	0.131
14	H	0.144
15	H	0.144
16	H	0.123
17	H	0.123

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

	x	y	z	Total
	1.435	-1.740	0.000	2.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.381	2.131	0.000
y	2.131	-37.690	0.000
z	0.000	0.000	-37.142

Traceless
	x	y	z
x	-1.965	2.131	0.000
y	2.131	0.571	0.000
z	0.000	0.000	1.393

Polar
3z²-r²	2.787
x²-y²	-1.691
xy	2.131
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	210.258
(<r²>)^1/2	14.500

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)