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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-287.564827
Energy at 298.15K-287.556098
Nuclear repulsion energy267.161963
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3378 3339 17.10
2 A 3071 3036 11.26
3 A 3065 3030 18.02
4 A 2996 2962 21.66
5 A 2982 2948 4.08
6 A 2782 2750 146.55
7 A 1437 1421 18.13
8 A 1408 1392 5.46
9 A 1402 1386 50.13
10 A 1379 1363 45.45
11 A 1361 1345 8.57
12 A 1321 1305 2.57
13 A 1245 1231 4.56
14 A 1159 1146 8.02
15 A 1126 1113 14.44
16 A 1097 1085 2.60
17 A 943 932 24.10
18 A 796 787 2.79
19 A 788 779 17.70
20 A 454 449 4.91
21 A 428 424 0.39
22 A 210 207 1.97
23 A 197 195 0.24
24 A 120 119 0.24
25 A 3070 3035 2.25
26 A 3065 3029 4.16
27 A 2987 2953 1.14
28 A 2982 2948 29.34
29 A 2768 2737 6.50
30 A 1434 1418 1.03
31 A 1402 1386 0.77
32 A 1389 1373 1.40
33 A 1337 1322 56.85
34 A 1323 1308 0.09
35 A 1251 1236 0.85
36 A 1177 1163 4.44
37 A 1074 1062 0.87
38 A 1050 1038 21.20
39 A 953 942 1.47
40 A 777 768 0.25
41 A 562 556 32.31
42 A 407 403 83.78
43 A 344 340 0.97
44 A 236 233 0.19
45 A 149 147 0.00

Unscaled Zero Point Vibrational Energy (zpe) 32442.7 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 32069.6 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 LSDA/cc-pVTZ
ABC
0.26574 0.06945 0.06086

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.184 -0.155 0.000
O2 1.035 -0.844 0.000
H3 1.739 -0.145 0.000
C4 -0.254 -0.200 2.432
C5 -0.254 -0.200 -2.432
C6 -0.254 0.641 1.192
C7 -0.254 0.641 -1.192
H8 0.642 -0.835 2.455
H9 0.642 -0.835 -2.455
H10 0.606 1.361 -1.205
H11 0.606 1.361 1.205
H12 -1.171 1.248 -1.121
H13 -1.171 1.248 1.121
H14 -1.133 -0.858 2.449
H15 -1.133 -0.858 -2.449
H16 -0.264 0.426 3.334
H17 -0.264 0.426 -3.334

Atom - Atom Distances (Å)

  N1 O2 H3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
N11.40041.92302.43352.43351.43471.43472.67812.67812.09132.09132.04902.04902.71872.71873.38533.3853
O21.40040.99182.82672.82672.29922.29922.48632.48632.54902.54903.24043.24043.27083.27083.79703.7970
H31.92300.99183.14463.14462.45122.45122.77602.77602.23692.23693.41573.41573.84103.84103.93123.9312
C42.43352.82673.14464.86421.49893.72011.09805.00894.05002.16393.94502.15801.09865.00291.09815.8002
C52.43352.82673.14464.86423.72011.49895.00891.09802.16394.05002.15803.94505.00291.09865.80021.0981
C61.43472.29922.45121.49893.72012.38312.13954.03472.64561.12132.56091.10232.14514.03392.15344.5308
C71.43472.29922.45123.72011.49892.38314.03472.13951.12132.64561.10232.56094.03392.14514.53082.1534
H82.67812.48632.77601.09805.00892.13954.03474.91014.26812.52724.51813.06671.77545.21531.78435.9938
H92.67812.48632.77605.00891.09804.03472.13954.91012.52724.26813.06674.51815.21531.77545.99381.7843
H102.09132.54902.23694.05002.16392.64561.12134.26812.52722.40941.78312.92944.61483.08164.71512.4831
H112.09132.54902.23692.16394.05001.12132.64562.52724.26812.40942.92941.78313.08164.61482.48314.7151
H122.04903.24043.41573.94502.15802.56091.10234.51813.06671.78312.92942.24214.14462.48944.62022.5290
H132.04903.24043.41572.15803.94501.10232.56093.06674.51812.92941.78312.24212.48944.14462.52904.6202
H142.71873.27083.84101.09865.00292.14514.03391.77545.21534.61483.08164.14462.48944.89741.78565.9871
H152.71873.27083.84105.00291.09864.03392.14515.21531.77543.08164.61482.48944.14464.89745.98711.7856
H163.38533.79703.93121.09815.80022.15344.53081.78435.99384.71512.48314.62022.52901.78565.98716.6682
H173.38533.79703.93125.80021.09814.53082.15345.99381.78432.48314.71512.52904.62025.98711.78566.6682

picture of Diethylhydroxylamine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 105.730 N1 C6 C4 112.082
N1 C6 H11 109.195 N1 C6 H13 107.004
N1 C7 C5 112.082 N1 C7 H10 109.195
N1 C7 H12 107.004 O2 N1 C6 108.375
O2 N1 C7 108.375 C4 C6 H11 110.523
C4 C6 H13 111.205 C5 C7 H10 110.523
C5 C7 H12 111.205 C6 N1 C7 112.303
C6 C4 H8 109.986 C6 C4 H14 110.400
C6 C4 H16 111.087 C7 C5 H9 109.986
C7 C5 H15 110.400 C7 C5 H17 111.087
H8 C4 H14 107.857 H8 C4 H16 108.682
H9 C5 H15 107.857 H9 C5 H17 108.682
H10 C7 H12 106.619 H11 C6 H13 106.619
H14 C4 H16 108.748 H15 C5 H17 108.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N -0.034      
2 O -0.253      
3 H 0.176      
4 C -0.326      
5 C -0.326      
6 C -0.115      
7 C -0.115      
8 H 0.121      
9 H 0.121      
10 H 0.047      
11 H 0.047      
12 H 0.100      
13 H 0.100      
14 H 0.119      
15 H 0.119      
16 H 0.109      
17 H 0.109      

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

  x y z Total
  0.137 1.991 0.000 1.996
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -37.740 0.238 0.000
y 0.238 -41.914 0.000
z 0.000 0.000 -38.347
Traceless
 xyz
x 2.390 0.238 0.000
y 0.238 -3.871 0.000
z 0.000 0.000 1.481
Polar
3z2-r22.961
x2-y24.174
xy0.238
xz0.000
yz0.000

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

  x y z
x 9.508 0.018 0.000
y 0.018 9.290 0.000
z 0.000 0.000 11.792

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000