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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-153.946551
Energy at 298.15K 
HF Energy-153.471788
Nuclear repulsion energy73.636053
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 CCSD/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' 3151 2985 23.67      
2 A' 3065 2904 13.77      
3 A' 2980 2823 27.24      
4 A' 1497 1418 3.82      
5 A' 1432 1357 26.47      
6 A' 1402 1328 6.83      
7 A' 1368 1296 4.68      
8 A' 1113 1054 11.26      
9 A' 1098 1040 10.08      
10 A' 907 859 0.42      
11 A' 427 404 5.70      
12 A" 3160 2993 22.50      
13 A" 3014 2855 13.05      
14 A" 1484 1406 3.36      
15 A" 1259 1192 0.32      
16 A" 856 811 0.11      
17 A" 253 239 4.91      
18 A" 361i 342i 32.30      

Unscaled Zero Point Vibrational Energy (zpe) 14051.3 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 13310.8 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 CCSD/cc-pVDZ
ABC
1.28772 0.31703 0.28137

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.051 -0.587 0.000
C2 0.000 0.523 0.000
O3 -1.311 0.076 0.000
H4 2.072 -0.163 0.000
H5 0.936 -1.224 0.894
H6 0.936 -1.224 -0.894
H7 0.116 1.195 0.881
H8 0.116 1.195 -0.881

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52892.45321.10541.10421.10422.19722.1972
C21.52891.38462.18282.17452.17451.11421.1142
O32.45321.38463.39112.74532.74532.01612.0161
H41.10542.18283.39111.79361.79362.53912.5391
H51.10422.17452.74531.79361.78892.55473.1109
H61.10422.17452.74531.79361.78893.11092.5547
H72.19721.11422.01612.53912.55473.11091.7615
H82.19721.11422.01612.53913.11092.55471.7615

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 114.608 C1 C2 H7 111.498
C1 C2 H8 111.498 C2 C1 H4 110.883
C2 C1 H5 110.302 C2 C1 H6 110.302
O3 C2 H7 107.073 O3 C2 H8 107.073
H4 C1 H5 108.537 H4 C1 H6 108.537
H5 C1 H6 108.207 H7 C2 H8 104.459
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability