CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-54.957668
Energy at 298.15K	-54.970769
Nuclear repulsion energy	149.026718

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3305	22.27
2	A	3154	3054	101.14
3	A	3131	3032	84.03
4	A	3086	2988	61.68
5	A	3048	2952	1.55
6	A	2918	2826	226.07
7	A	1523	1475	19.48
8	A	1500	1453	1.93
9	A	1491	1444	21.85
10	A	1430	1385	7.35
11	A	1407	1363	10.18
12	A	1368	1324	16.01
13	A	1289	1248	4.50
14	A	1179	1142	0.10
15	A	1147	1111	10.98
16	A	1067	1033	4.33
17	A	925	896	13.39
18	A	823	797	8.70
19	A	719	696	14.90
20	A	427	414	4.29
21	A	407	395	0.46
22	A	200	194	3.79
23	A	195	189	0.51
24	A	99	96	0.61
25	A	3153	3053	0.07
26	A	3130	3031	29.10
27	A	3074	2977	0.23
28	A	3047	2950	94.04
29	A	2904	2812	9.76
30	A	1520	1472	1.29
31	A	1491	1444	1.76
32	A	1488	1441	3.16
33	A	1423	1378	17.64
34	A	1374	1331	25.43
35	A	1290	1249	1.65
36	A	1190	1153	1.25
37	A	1098	1063	0.02
38	A	1075	1041	26.78
39	A	951	921	0.26
40	A	806	780	0.73
41	A	517	501	17.23
42	A	387	375	112.16
43	A	325	315	10.71
44	A	226	219	0.12
45	A	122	118	0.06

Unscaled Zero Point Vibrational Energy (zpe) 33267.4 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 32216.2 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 B3LYP/CEP-31G

A	B	C
0.24004	0.06455	0.05650

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.227	0.000
O2	-1.381	-0.324	0.000
H3	-1.314	-1.323	0.000
C4	0.016	0.384	2.511
C5	0.016	0.384	-2.511
C6	0.686	-0.220	1.254
C7	0.686	-0.220	-1.254
H8	-1.033	0.059	2.591
H9	-1.033	0.059	-2.591
H10	0.710	-1.337	-1.319
H11	0.710	-1.337	1.319
H12	1.731	0.130	-1.177
H13	1.731	0.130	1.177
H14	0.029	1.485	2.449
H15	0.029	1.485	-2.449
H16	0.556	0.071	3.423
H17	0.556	0.071	-3.423

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4864	2.0321	2.5162	2.5162	1.4977	1.4977	2.7941	2.7941	2.1659	2.1659	2.0956	2.0956	2.7532	2.7532	3.4717	3.4717
O2	1.4864		1.0020	2.9593	2.9593	2.4192	2.4192	2.6415	2.6415	2.6718	2.6718	3.3576	3.3576	3.3547	3.3547	3.9531	3.9531
H3	2.0321	1.0020		3.3150	3.3150	2.6049	2.6049	2.9494	2.9494	2.4156	2.4156	3.5729	3.5729	3.9605	3.9605	4.1425	4.1425
C4	2.5162	2.9593	3.3150		5.0225	1.5477	3.8719	1.1014	5.2187	4.2564	2.2060	4.0757	2.1881	1.1027	5.0808	1.1055	5.9674
C5	2.5162	2.9593	3.3150	5.0225		3.8719	1.5477	5.2187	1.1014	2.2060	4.2564	2.1881	4.0757	5.0808	1.1027	5.9674	1.1055
C6	1.4977	2.4192	2.6049	1.5477	3.8719		2.5079	2.1953	4.2206	2.8051	1.1188	2.6693	1.1051	2.1837	4.1294	2.1927	4.6882
C7	1.4977	2.4192	2.6049	3.8719	1.5477	2.5079		4.2206	2.1953	1.1188	2.8051	1.1051	2.6693	4.1294	2.1837	4.6882	2.1927
H8	2.7941	2.6415	2.9494	1.1014	5.2187	2.1953	4.2206		5.1811	4.5025	2.5698	4.6735	3.1057	1.7842	5.3440	1.7947	6.2204
H9	2.7941	2.6415	2.9494	5.2187	1.1014	4.2206	2.1953	5.1811		2.5698	4.5025	3.1057	4.6735	5.3440	1.7842	6.2204	1.7947
H10	2.1659	2.6718	2.4156	4.2564	2.2060	2.8051	1.1188	4.5025	2.5698		2.6383	1.7927	3.0699	4.7568	3.1155	4.9496	2.5367
H11	2.1659	2.6718	2.4156	2.2060	4.2564	1.1188	2.8051	2.5698	4.5025	2.6383		3.0699	1.7927	3.1155	4.7568	2.5367	4.9496
H12	2.0956	3.3576	3.5729	4.0757	2.1881	2.6693	1.1051	4.6735	3.1057	1.7927	3.0699		2.3541	4.2289	2.5207	4.7483	2.5356
H13	2.0956	3.3576	3.5729	2.1881	4.0757	1.1051	2.6693	3.1057	4.6735	3.0699	1.7927	2.3541		2.5207	4.2289	2.5356	4.7483
H14	2.7532	3.3547	3.9605	1.1027	5.0808	2.1837	4.1294	1.7842	5.3440	4.7568	3.1155	4.2289	2.5207		4.8977	1.7964	6.0630
H15	2.7532	3.3547	3.9605	5.0808	1.1027	4.1294	2.1837	5.3440	1.7842	3.1155	4.7568	2.5207	4.2289	4.8977		6.0630	1.7964
H16	3.4717	3.9531	4.1425	1.1055	5.9674	2.1927	4.6882	1.7947	6.2204	4.9496	2.5367	4.7483	2.5356	1.7964	6.0630		6.8466
H17	3.4717	3.9531	4.1425	5.9674	1.1055	4.6882	2.1927	6.2204	1.7947	2.5367	4.9496	2.5356	4.7483	6.0630	1.7964	6.8466

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.910	N1	C6	C4	111.421
N1	C6	H11	110.919	N1	C6	H13	106.271
N1	C7	C5	111.421	N1	C7	H10	110.919
N1	C7	H12	106.271	O2	N1	C6	108.332
O2	N1	C7	108.332	C4	C6	H11	110.616
C4	C6	H13	110.018	C5	C7	H10	110.616
C5	C7	H12	110.018	C6	N1	C7	113.710
C6	C4	H8	110.806	C6	C4	H14	109.820
C6	C4	H16	110.359	C7	C5	H9	110.806
C7	C5	H15	109.820	C7	C5	H17	110.359
H8	C4	H14	108.090	H8	C4	H16	108.825
H9	C5	H15	108.090	H9	C5	H17	108.825
H10	C7	H12	107.427	H11	C6	H13	107.427
H14	C4	H16	108.884	H15	C5	H17	108.884

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	0.002
2	O	-0.424
3	H	0.276
4	C	-0.305
5	C	-0.305
6	C	-0.300
7	C	-0.300
8	H	0.158
9	H	0.158
10	H	0.099
11	H	0.099
12	H	0.143
13	H	0.143
14	H	0.149
15	H	0.149
16	H	0.130
17	H	0.130

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

	x	y	z	Total
	2.283	-2.215	0.000	3.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.581	2.309	0.000
y	2.309	-37.382	0.000
z	0.000	0.000	-36.791

Traceless
	x	y	z
x	-3.495	2.309	0.000
y	2.309	1.305	0.000
z	0.000	0.000	2.190

Polar
3z²-r²	4.380
x²-y²	-3.200
xy	2.309
xz	0.000
yz	0.000

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

	x	y	z
x	7.902	0.282	0.000
y	0.282	7.340	0.000
z	0.000	0.000	9.427

<r²> (average value of r²) Å²

<r²>	180.955
(<r²>)^1/2	13.452

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)