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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-154.064297
Energy at 298.15K 
HF Energy-153.525430
Nuclear repulsion energy74.295930
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/Def2TZVPP
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' 3176 3022 14.58      
2 A' 3087 2937 10.43      
3 A' 3014 2868 16.75      
4 A' 1513 1440 5.46      
5 A' 1432 1362 27.48      
6 A' 1414 1346 8.48      
7 A' 1378 1311 3.72      
8 A' 1119 1064 10.39      
9 A' 1087 1034 11.65      
10 A' 906 862 0.06      
11 A' 431 410 5.54      
12 A" 3187 3032 14.32      
13 A" 3049 2901 4.11      
14 A" 1502 1429 4.65      
15 A" 1274 1212 0.29      
16 A" 860 818 0.02      
17 A" 247 235 2.96      
18 A" 423i 402i 27.81      

Unscaled Zero Point Vibrational Energy (zpe) 14126.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 13441.3 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/Def2TZVPP
ABC
1.31785 0.32139 0.28541

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.051 -0.573 0.000
C2 0.000 0.522 0.000
O3 -1.305 0.062 0.000
H4 2.054 -0.147 0.000
H5 0.941 -1.199 0.882
H6 0.941 -1.199 -0.882
H7 0.098 1.178 0.872
H8 0.098 1.178 -0.872

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51782.44011.08951.08731.08732.17562.1756
C21.51781.38382.16002.15092.15091.09551.0955
O32.44011.38383.36532.72282.72281.99391.9939
H41.08952.16003.36531.76721.76722.51772.5177
H51.08732.15092.72281.76721.76432.52203.0720
H61.08732.15092.72281.76721.76433.07202.5220
H72.17561.09551.99392.51772.52203.07201.7438
H82.17561.09551.99392.51773.07202.52201.7438

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 114.404 C1 C2 H7 111.696
C1 C2 H8 111.696 C2 C1 H4 110.813
C2 C1 H5 110.210 C2 C1 H6 110.210
O3 C2 H7 106.492 O3 C2 H8 106.492
H4 C1 H5 108.548 H4 C1 H6 108.548
H5 C1 H6 108.449 H7 C2 H8 105.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability