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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-29.910056
Energy at 298.15K 
HF Energy-29.535957
Nuclear repulsion energy42.758629
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/CEP-31G*
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' 3190 3029 32.82      
2 A' 3096 2939 17.64      
3 A' 3041 2887 28.13      
4 A' 1523 1446 6.02      
5 A' 1468 1394 25.09      
6 A' 1437 1364 10.14      
7 A' 1391 1321 5.87      
8 A' 1128 1071 8.65      
9 A' 1085 1030 17.41      
10 A' 908 862 0.16      
11 A' 423 401 6.10      
12 A" 3205 3042 31.20      
13 A" 3092 2936 12.19      
14 A" 1514 1437 4.49      
15 A" 1277 1213 1.41      
16 A" 866 822 0.18      
17 A" 249 236 2.70      
18 A" 606i 576i 54.10      

Unscaled Zero Point Vibrational Energy (zpe) 14142.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 13426.4 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/CEP-31G*
ABC
1.26409 0.31246 0.27689

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.067 -0.580 0.000
C2 0.000 0.534 0.000
O3 -1.323 0.057 0.000
H4 2.083 -0.142 0.000
H5 0.955 -1.214 0.896
H6 0.955 -1.214 -0.896
H7 0.092 1.197 0.886
H8 0.092 1.197 -0.886

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.54252.47321.10611.10351.10352.21282.2128
C21.54251.40592.18932.18412.18411.11131.1113
O32.47321.40593.41092.75802.75802.02192.0219
H41.10612.18933.41091.79581.79582.55752.5575
H51.10352.18412.75801.79581.79232.56153.1207
H61.10352.18412.75801.79581.79233.12072.5615
H72.21281.11132.02192.55752.56153.12071.7729
H82.21281.11132.02192.55753.12072.56151.7729

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 113.955 C1 C2 H7 111.961
C1 C2 H8 111.961 C2 C1 H4 110.414
C2 C1 H5 110.159 C2 C1 H6 110.159
O3 C2 H7 106.292 O3 C2 H8 106.292
H4 C1 H5 108.729 H4 C1 H6 108.729
H5 C1 H6 108.603 H7 C2 H8 105.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability