CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-288.962538
Energy at 298.15K	-288.975941
Nuclear repulsion energy	263.074576

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3330	9.56
2	A	3151	3019	42.72
3	A	3131	2999	41.47
4	A	3083	2953	40.78
5	A	3063	2935	3.37
6	A	2910	2787	155.37
7	A	1544	1479	7.93
8	A	1520	1457	0.19
9	A	1515	1452	17.57
10	A	1457	1396	24.34
11	A	1439	1379	27.54
12	A	1416	1357	0.36
13	A	1323	1267	3.16
14	A	1199	1149	0.18
15	A	1177	1128	12.77
16	A	1079	1033	2.45
17	A	956	916	13.36
18	A	836	801	2.12
19	A	777	744	19.42
20	A	462	443	4.19
21	A	425	407	0.10
22	A	216	207	0.02
23	A	211	202	2.42
24	A	107	102	0.39
25	A	3150	3018	0.20
26	A	3130	2999	14.27
27	A	3070	2941	0.34
28	A	3063	2934	45.21
29	A	2896	2774	6.77
30	A	1541	1476	0.35
31	A	1516	1452	1.26
32	A	1507	1444	2.63
33	A	1434	1374	19.81
34	A	1398	1339	37.22
35	A	1317	1261	1.67
36	A	1214	1163	0.77
37	A	1106	1059	0.96
38	A	1086	1040	25.13
39	A	958	918	0.05
40	A	815	781	0.01
41	A	554	531	32.64
42	A	434	416	85.65
43	A	347	332	3.99
44	A	248	237	0.00
45	A	136	131	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33694.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 32279.7 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 B3LYPultrafine/6-31G*

A	B	C
0.25562	0.06688	0.05866

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.166	-0.155	0.000
O2	1.101	-0.817	0.000
H3	1.781	-0.105	0.000
C4	-0.270	-0.219	2.476
C5	-0.270	-0.219	-2.476
C6	-0.270	0.647	1.219
C7	-0.270	0.647	-1.219
H8	0.655	-0.796	2.546
H9	0.655	-0.796	-2.546
H10	0.550	1.395	-1.266
H11	0.550	1.395	1.266
H12	-1.208	1.210	-1.148
H13	-1.208	1.210	1.148
H14	-1.109	-0.922	2.453
H15	-1.109	-0.922	-2.453
H16	-0.361	0.408	3.370
H17	-0.361	0.408	-3.370

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4300	1.9481	2.4785	2.4785	1.4628	1.4628	2.7512	2.7512	2.1254	2.1254	2.0652	2.0652	2.7372	2.7372	3.4222	3.4222
O2	1.4300		0.9852	2.8924	2.8924	2.3471	2.3471	2.5848	2.5848	2.6074	2.6074	3.2800	3.2800	3.3028	3.3028	3.8723	3.8723
H3	1.9481	0.9852		3.2168	3.2168	2.5015	2.5015	2.8684	2.8684	2.3163	2.3163	3.4613	3.4613	3.8773	3.8773	4.0259	4.0259
C4	2.4785	2.8924	3.2168		4.9511	1.5254	3.7948	1.0930	5.1387	4.1562	2.1766	4.0060	2.1643	1.0946	5.0485	1.0956	5.8797
C5	2.4785	2.8924	3.2168	4.9511		3.7948	1.5254	5.1387	1.0930	2.1766	4.1562	2.1643	4.0060	5.0485	1.0946	5.8797	1.0956
C6	1.4628	2.3471	2.5015	1.5254	3.7948		2.4386	2.1675	4.1371	2.7220	1.1110	2.6077	1.0967	2.1644	4.0802	2.1659	4.5965
C7	1.4628	2.3471	2.5015	3.7948	1.5254	2.4386		4.1371	2.1675	1.1110	2.7220	1.0967	2.6077	4.0802	2.1644	4.5965	2.1659
H8	2.7512	2.5848	2.8684	1.0930	5.1387	2.1675	4.1371		5.0921	4.3980	2.5395	4.5978	3.0745	1.7707	5.3025	1.7778	6.1222
H9	2.7512	2.5848	2.8684	5.1387	1.0930	4.1371	2.1675	5.0921		2.5395	4.3980	3.0745	4.5978	5.3025	1.7707	6.1222	1.7778
H10	2.1254	2.6074	2.3163	4.1562	2.1766	2.7220	1.1110	4.3980	2.5395		2.5321	1.7720	2.9920	4.6847	3.0863	4.8268	2.4963
H11	2.1254	2.6074	2.3163	2.1766	4.1562	1.1110	2.7220	2.5395	4.3980	2.5321		2.9920	1.7720	3.0863	4.6847	2.4963	4.8268
H12	2.0652	3.2800	3.4613	4.0060	2.1643	2.6077	1.0967	4.5978	3.0745	1.7720	2.9920		2.2952	4.1854	2.5015	4.6659	2.5101
H13	2.0652	3.2800	3.4613	2.1643	4.0060	1.0967	2.6077	3.0745	4.5978	2.9920	1.7720	2.2952		2.5015	4.1854	2.5101	4.6659
H14	2.7372	3.3028	3.8773	1.0946	5.0485	2.1644	4.0802	1.7707	5.3025	4.6847	3.0863	4.1854	2.5015		4.9058	1.7796	6.0193
H15	2.7372	3.3028	3.8773	5.0485	1.0946	4.0802	2.1644	5.3025	1.7707	3.0863	4.6847	2.5015	4.1854	4.9058		6.0193	1.7796
H16	3.4222	3.8723	4.0259	1.0956	5.8797	2.1659	4.5965	1.7778	6.1222	4.8268	2.4963	4.6659	2.5101	1.7796	6.0193		6.7401
H17	3.4222	3.8723	4.0259	5.8797	1.0956	4.5965	2.1659	6.1222	1.7778	2.4963	4.8268	2.5101	4.6659	6.0193	1.7796	6.7401

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.066	N1	C6	C4	112.069
N1	C6	H11	110.590	N1	C6	H13	106.707
N1	C7	C5	112.069	N1	C7	H10	110.590
N1	C7	H12	106.707	O2	N1	C6	108.454
O2	N1	C7	108.454	C4	C6	H11	110.316
C4	C6	H13	110.193	C5	C7	H10	110.316
C5	C7	H12	110.193	C6	N1	C7	112.929
C6	C4	H8	110.665	C6	C4	H14	110.320
C6	C4	H16	110.380	C7	C5	H9	110.665
C7	C5	H15	110.320	C7	C5	H17	110.380
H8	C4	H14	108.082	H8	C4	H16	108.646
H9	C5	H15	108.082	H9	C5	H17	108.646
H10	C7	H12	106.770	H11	C6	H13	106.770
H14	C4	H16	108.680	H15	C5	H17	108.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.157
2	O	-0.510
3	H	0.364
4	C	-0.438
5	C	-0.438
6	C	-0.113
7	C	-0.113
8	H	0.165
9	H	0.165
10	H	0.099
11	H	0.099
12	H	0.143
13	H	0.143
14	H	0.158
15	H	0.158
16	H	0.138
17	H	0.138

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

	x	y	z	Total
	0.244	2.259	0.000	2.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.658	0.798	0.000
y	0.798	-41.032	0.000
z	0.000	0.000	-37.518

Traceless
	x	y	z
x	2.617	0.798	0.000
y	0.798	-3.944	0.000
z	0.000	0.000	1.327

Polar
3z²-r²	2.654
x²-y²	4.374
xy	0.798
xz	0.000
yz	0.000

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

	x	y	z
x	7.921	-0.194	0.000
y	-0.194	7.509	0.000
z	0.000	0.000	9.517

<r²> (average value of r²) Å²

<r²>	212.060
(<r²>)^1/2	14.562

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)