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

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-154.093802
Energy at 298.15K 
HF Energy-153.519438
Nuclear repulsion energy74.162964
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 CCD/cc-pVTZ
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' 3146 2938 20.53      
2 A' 3068 2865 11.45      
3 A' 3011 2811 19.91      
4 A' 1520 1420 4.77      
5 A' 1451 1355 21.89      
6 A' 1430 1336 8.98      
7 A' 1399 1306 3.17      
8 A' 1123 1049 7.09      
9 A' 1101 1028 16.72      
10 A' 911 851 0.33      
11 A' 432 403 5.52      
12 A" 3156 2947 22.75      
13 A" 3041 2840 8.42      
14 A" 1509 1409 5.47      
15 A" 1280 1195 0.56      
16 A" 878 820 0.01      
17 A" 250 234 3.67      
18 A" 347i 324i 23.78      

Unscaled Zero Point Vibrational Energy (zpe) 14180.5 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 13240.4 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 CCD/cc-pVTZ
ABC
1.30725 0.32092 0.28465

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.049 -0.576 0.000
C2 0.000 0.522 0.000
O3 -1.305 0.065 0.000
H4 2.053 -0.149 0.000
H5 0.942 -1.205 0.883
H6 0.942 -1.205 -0.883
H7 0.104 1.181 0.871
H8 0.104 1.181 -0.871

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51922.44011.09041.08891.08892.17722.1772
C21.51921.38302.15992.15612.15611.09731.0973
O32.44011.38303.36462.72742.72741.99811.9981
H41.09042.15993.36461.76831.76832.51502.5150
H51.08892.15612.72741.76831.76552.52843.0772
H61.08892.15612.72741.76831.76553.07722.5284
H72.17721.09731.99812.51502.52843.07721.7427
H82.17721.09731.99812.51503.07722.52841.7427

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 114.356 C1 C2 H7 111.614
C1 C2 H8 111.614 C2 C1 H4 110.639
C2 C1 H5 110.434 C2 C1 H6 110.434
O3 C2 H7 106.768 O3 C2 H8 106.768
H4 C1 H5 108.469 H4 C1 H6 108.469
H5 C1 H6 108.324 H7 C2 H8 105.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability