return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-154.124141
Energy at 298.15K 
HF Energy-153.521691
Nuclear repulsion energy74.511004
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=FULL/aug-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' 3167 3013 13.80      
2 A' 3089 2939 10.40      
3 A' 3017 2870 14.85      
4 A' 1524 1450 5.44      
5 A' 1443 1373 28.28      
6 A' 1422 1353 9.79      
7 A' 1385 1317 3.37      
8 A' 1127 1072 9.56      
9 A' 1090 1037 12.30      
10 A' 910 866 0.06      
11 A' 436 415 5.44      
12 A" 3177 3022 13.11      
13 A" 3039 2891 2.99      
14 A" 1516 1442 5.15      
15 A" 1283 1220 0.13      
16 A" 867 825 0.08      
17 A" 236 225 2.65      
18 A" 428i 407i 23.94      

Unscaled Zero Point Vibrational Energy (zpe) 14149.5 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 13461.8 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 MP2=FULL/aug-cc-pVTZ
ABC
1.32600 0.32333 0.28727

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.040 -0.580 0.000
C2 0.000 0.514 0.000
O3 -1.296 0.075 0.000
H4 2.040 -0.151 0.000
H5 0.930 -1.205 0.881
H6 0.930 -1.205 -0.881
H7 0.111 1.178 0.866
H8 0.111 1.178 -0.866

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.50962.42611.08711.08611.08612.16882.1688
C21.50961.36782.14542.14392.14391.09701.0970
O32.42611.36783.34282.71462.71461.98571.9857
H41.08712.14543.34281.76561.76562.49762.4976
H51.08612.14392.71461.76561.76282.51953.0664
H61.08612.14392.71461.76561.76283.06642.5195
H72.16881.09701.98572.49762.51953.06641.7328
H82.16881.09701.98572.49763.06642.51951.7328

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 114.863 C1 C2 H7 111.644
C1 C2 H8 111.644 C2 C1 H4 110.360
C2 C1 H5 110.303 C2 C1 H6 110.303
O3 C2 H7 106.830 O3 C2 H8 106.830
H4 C1 H5 108.666 H4 C1 H6 108.666
H5 C1 H6 108.490 H7 C2 H8 104.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability