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All results from a given calculation for CH3CH2O (Ethoxy radical)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-153.918902
Energy at 298.15K 
HF Energy-153.472630
Nuclear repulsion energy74.078292
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 MP2=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3225 3029 18.15      
2 A' 3128 2938 13.04      
3 A' 3065 2878 18.00      
4 A' 1546 1452 6.35      
5 A' 1474 1385 26.07      
6 A' 1455 1366 8.88      
7 A' 1405 1320 6.28      
8 A' 1140 1070 8.16      
9 A' 1094 1028 15.10      
10 A' 918 862 0.51      
11 A' 436 410 6.10      
12 A" 3239 3043 17.51      
13 A" 3112 2923 5.63      
14 A" 1535 1442 4.85      
15 A" 1295 1216 0.15      
16 A" 880 827 0.00      
17 A" 259 244 3.25      
18 A" 397i 373i 26.30      

Unscaled Zero Point Vibrational Energy (zpe) 14404.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 13529.1 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 MP2=FULL/6-31+G**
ABC
1.30501 0.32014 0.28399

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.056 -0.566 0.000
C2 0.000 0.523 0.000
O3 -1.309 0.051 0.000
H4 2.054 -0.129 0.000
H5 0.952 -1.192 0.883
H6 0.952 -1.192 -0.883
H7 0.088 1.181 0.873
H8 0.088 1.181 -0.873

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51662.44401.08951.08761.08762.17922.1792
C21.51661.39132.15532.15102.15101.09681.0968
O32.44401.39133.36802.72672.72671.99741.9974
H41.08952.15533.36801.76781.76782.51892.5189
H51.08762.15102.72671.76781.76542.52523.0757
H61.08762.15102.72671.76781.76543.07572.5252
H72.17921.09681.99742.51892.52523.07571.7466
H82.17921.09681.99742.51893.07572.52521.7466

picture of Ethoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 114.306 C1 C2 H7 111.994
C1 C2 H8 111.994 C2 C1 H4 110.519
C2 C1 H5 110.286 C2 C1 H6 110.286
O3 C2 H7 106.190 O3 C2 H8 106.190
H4 C1 H5 108.593 H4 C1 H6 108.593
H5 C1 H6 108.507 H7 C2 H8 105.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability