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	-288.770135
Energy at 298.15K	-288.783465
Nuclear repulsion energy	261.661126

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	3368	3225	19.57
2	A	3175	3040	36.93
3	A	3156	3022	36.47
4	A	3100	2969	32.99
5	A	3070	2940	2.71
6	A	2918	2795	163.84
7	A	1554	1488	15.38
8	A	1534	1469	1.31
9	A	1525	1461	22.85
10	A	1457	1395	8.52
11	A	1442	1381	12.99
12	A	1407	1348	28.89
13	A	1322	1266	5.81
14	A	1207	1156	0.22
15	A	1179	1129	12.97
16	A	1094	1048	4.80
17	A	934	894	10.05
18	A	851	815	4.89
19	A	733	702	19.59
20	A	440	421	4.14
21	A	422	404	2.19
22	A	209	200	3.52
23	A	204	195	0.10
24	A	103	99	0.51
25	A	3174	3040	0.02
26	A	3156	3022	14.93
27	A	3090	2960	0.61
28	A	3069	2939	48.97
29	A	2906	2783	8.15
30	A	1552	1486	2.22
31	A	1526	1462	2.34
32	A	1521	1457	3.58
33	A	1451	1390	20.42
34	A	1400	1341	29.67
35	A	1322	1266	1.45
36	A	1222	1170	1.23
37	A	1125	1077	0.84
38	A	1104	1058	30.68
39	A	978	937	0.21
40	A	833	797	0.02
41	A	542	519	22.80
42	A	408	391	126.59
43	A	340	325	3.67
44	A	235	225	0.08
45	A	137	131	0.16

Unscaled Zero Point Vibrational Energy (zpe) 33746.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 32318.8 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
0.24853	0.06665	0.05829

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	0.215	0.000
O2	-1.345	-0.363	0.000
H3	-1.242	-1.353	0.000
C4	-0.005	0.362	2.472
C5	-0.005	0.362	-2.472
C6	0.684	-0.197	1.235
C7	0.684	-0.197	-1.235
H8	-1.038	0.010	2.526
H9	-1.038	0.010	-2.526
H10	0.754	-1.305	-1.295
H11	0.754	-1.305	1.295
H12	1.710	0.184	-1.163
H13	1.710	0.184	1.163
H14	-0.022	1.455	2.431
H15	-0.022	1.455	-2.431
H16	0.522	0.050	3.380
H17	0.522	0.050	-3.380

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4635	1.9996	2.4762	2.4762	1.4707	1.4707	2.7385	2.7385	2.1339	2.1339	2.0680	2.0680	2.7291	2.7291	3.4241	3.4241
O2	1.4635		0.9949	2.9035	2.9035	2.3807	2.3807	2.5715	2.5715	2.6393	2.6393	3.3137	3.3137	3.3113	3.3113	3.8833	3.8833
H3	1.9996	0.9949		3.2525	3.2525	2.5629	2.5629	2.8772	2.8772	2.3790	2.3790	3.5249	3.5249	3.9090	3.9090	4.0623	4.0623
C4	2.4762	2.9035	3.2525		4.9437	1.5221	3.8117	1.0930	5.1154	4.1881	2.1770	4.0232	2.1641	1.0940	5.0232	1.0955	5.8839
C5	2.4762	2.9035	3.2525	4.9437		3.8117	1.5221	5.1154	1.0930	2.1770	4.1881	2.1641	4.0232	5.0232	1.0940	5.8839	1.0955
C6	1.4707	2.3807	2.5629	1.5221	3.8117		2.4702	2.1623	4.1417	2.7625	1.1114	2.6363	1.0966	2.1582	4.0826	2.1651	4.6246
C7	1.4707	2.3807	2.5629	3.8117	1.5221	2.4702		4.1417	2.1623	1.1114	2.7625	1.0966	2.6363	4.0826	2.1582	4.6246	2.1651
H8	2.7385	2.5715	2.8772	1.0930	5.1154	2.1623	4.1417		5.0514	4.4201	2.5411	4.6034	3.0721	1.7690	5.2620	1.7797	6.1086
H9	2.7385	2.5715	2.8772	5.1154	1.0930	4.1417	2.1623	5.0514		2.5411	4.4201	3.0721	4.6034	5.2620	1.7690	6.1086	1.7797
H10	2.1339	2.6393	2.3790	4.1881	2.1770	2.7625	1.1114	4.4201	2.5411		2.5894	1.7743	3.0287	4.7009	3.0837	4.8725	2.4974
H11	2.1339	2.6393	2.3790	2.1770	4.1881	1.1114	2.7625	2.5411	4.4201	2.5894		3.0287	1.7743	3.0837	4.7009	2.4974	4.8725
H12	2.0680	3.3137	3.5249	4.0232	2.1641	2.6363	1.0966	4.6034	3.0721	1.7743	3.0287		2.3267	4.1870	2.4938	4.6979	2.5182
H13	2.0680	3.3137	3.5249	2.1641	4.0232	1.0966	2.6363	3.0721	4.6034	3.0287	1.7743	2.3267		2.4938	4.1870	2.5182	4.6979
H14	2.7291	3.3113	3.9090	1.0940	5.0232	2.1582	4.0826	1.7690	5.2620	4.7009	3.0837	4.1870	2.4938		4.8618	1.7809	6.0031
H15	2.7291	3.3113	3.9090	5.0232	1.0940	4.0826	2.1582	5.2620	1.7690	3.0837	4.7009	2.4938	4.1870	4.8618		6.0031	1.7809
H16	3.4241	3.8833	4.0623	1.0955	5.8839	2.1651	4.6246	1.7797	6.1086	4.8725	2.4974	4.6979	2.5182	1.7809	6.0031		6.7600
H17	3.4241	3.8833	4.0623	5.8839	1.0955	4.6246	2.1651	6.1086	1.7797	2.4974	4.8725	2.5182	4.6979	6.0031	1.7809	6.7600

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.318	N1	C6	C4	111.653
N1	C6	H11	110.696	N1	C6	H13	106.409
N1	C7	C5	111.653	N1	C7	H10	110.696
N1	C7	H12	106.409	O2	N1	C6	108.458
O2	N1	C7	108.458	C4	C6	H11	110.545
C4	C6	H13	110.406	C5	C7	H10	110.545
C5	C7	H12	110.406	C6	N1	C7	114.238
C6	C4	H8	110.481	C6	C4	H14	110.096
C6	C4	H16	110.557	C7	C5	H9	110.481
C7	C5	H15	110.096	C7	C5	H17	110.557
H8	C4	H14	107.972	H8	C4	H16	108.820
H9	C5	H15	107.972	H9	C5	H17	108.820
H10	C7	H12	106.947	H11	C6	H13	106.947
H14	C4	H16	108.852	H15	C5	H17	108.852

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	-0.221
2	O	-0.484
3	H	0.342
4	C	-0.460
5	C	-0.460
6	C	-0.170
7	C	-0.170
8	H	0.184
9	H	0.184
10	H	0.123
11	H	0.123
12	H	0.174
13	H	0.174
14	H	0.179
15	H	0.179
16	H	0.151
17	H	0.151

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

	x	y	z	Total
	1.999	-1.969	0.000	2.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.444	2.215	0.000
y	2.215	-37.535	0.000
z	0.000	0.000	-36.826

Traceless
	x	y	z
x	-3.263	2.215	0.000
y	2.215	1.100	0.000
z	0.000	0.000	2.163

Polar
3z²-r²	4.326
x²-y²	-2.908
xy	2.215
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>	213.275
(<r²>)^1/2	14.604

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)