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

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-154.023539
Energy at 298.15K 
HF Energy-153.477056
Nuclear repulsion energy74.081913
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 QCISD/6-31G(2df,p)
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' 3169 3003 17.51      
2 A' 3089 2926 10.03      
3 A' 2998 2840 19.35      
4 A' 1528 1448 4.08      
5 A' 1450 1374 24.01      
6 A' 1432 1357 7.30      
7 A' 1390 1317 4.30      
8 A' 1122 1063 6.84      
9 A' 1102 1044 13.33      
10 A' 910 862 0.03      
11 A' 426 403 5.60      
12 A" 3178 3011 16.95      
13 A" 2983 2826 7.47      
14 A" 1510 1431 4.27      
15 A" 1123 1064 0.32      
16 A" 782 741 2.44      
17 A" 233 221 1.00      
18 A" 975i 923i 44.98      

Unscaled Zero Point Vibrational Energy (zpe) 13725.4 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 13003.4 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 QCISD/6-31G(2df,p)
ABC
1.30338 0.32037 0.28412

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.047 -0.586 0.000
C2 0.000 0.522 0.000
O3 -1.304 0.075 0.000
H4 2.057 -0.168 0.000
H5 0.932 -1.215 0.885
H6 0.932 -1.215 -0.885
H7 0.113 1.188 0.872
H8 0.113 1.188 -0.872

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52462.44171.09331.09191.09192.18632.1863
C21.52461.37812.16972.16112.16111.10281.1028
O32.44171.37813.36942.72852.72852.00152.0015
H41.09332.16973.36941.77381.77382.52532.5253
H51.09192.16112.72851.77381.76982.53913.0875
H61.09192.16112.72851.77381.76983.08752.5391
H72.18631.10282.00152.52532.53913.08751.7433
H82.18631.10282.00152.52533.08752.53911.7433

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 114.439 C1 C2 H7 111.622
C1 C2 H8 111.622 C2 C1 H4 110.876
C2 C1 H5 110.270 C2 C1 H6 110.270
O3 C2 H7 107.042 O3 C2 H8 107.042
H4 C1 H5 108.537 H4 C1 H6 108.537
H5 C1 H6 108.280 H7 C2 H8 104.446
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability