return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-153.934674
Energy at 298.15K 
HF Energy-153.482725
Nuclear repulsion energy73.620694
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3165 3035 18.10      
2 A' 3071 2945 12.25      
3 A' 3008 2884 18.09      
4 A' 1488 1427 4.75      
5 A' 1414 1356 27.28      
6 A' 1391 1334 8.05      
7 A' 1356 1301 3.36      
8 A' 1111 1066 10.92      
9 A' 1069 1025 10.23      
10 A' 897 860 0.33      
11 A' 428 410 5.43      
12 A" 3178 3047 19.40      
13 A" 3049 2924 5.91      
14 A" 1476 1416 4.47      
15 A" 1255 1203 0.16      
16 A" 853 818 0.09      
17 A" 244 234 2.41      
18 A" 414i 397i 22.94      

Unscaled Zero Point Vibrational Energy (zpe) 14018.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 13443.7 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 MP2/aug-cc-pVDZ
ABC
1.29190 0.31615 0.28081

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.058 -0.577 0.000
C2 0.000 0.522 0.000
O3 -1.315 0.064 0.000
H4 2.069 -0.137 0.000
H5 0.952 -1.211 0.893
H6 0.952 -1.211 -0.893
H7 0.097 1.191 0.880
H8 0.097 1.191 -0.880

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52612.45791.10211.10011.10012.19662.1966
C21.52611.39232.17132.16992.16991.10961.1096
O32.45791.39233.38932.74972.74972.00952.0095
H41.10212.17133.38931.78791.78792.53502.5350
H51.10012.16992.74971.78791.78612.54963.1056
H61.10012.16992.74971.78791.78613.10562.5496
H72.19661.10962.00952.53502.54963.10561.7603
H82.19661.10962.00952.53503.10562.54961.7603

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 114.671 C1 C2 H7 111.935
C1 C2 H8 111.935 C2 C1 H4 110.375
C2 C1 H5 110.381 C2 C1 H6 110.381
O3 C2 H7 106.322 O3 C2 H8 106.322
H4 C1 H5 108.556 H4 C1 H6 108.556
H5 C1 H6 108.535 H7 C2 H8 104.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability