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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-153.908909
Energy at 298.15K 
HF Energy-153.472164
Nuclear repulsion energy73.833046
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/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' 3198 3039 17.49      
2 A' 3097 2943 11.87      
3 A' 3022 2872 23.73      
4 A' 1501 1426 4.65      
5 A' 1429 1358 29.59      
6 A' 1402 1333 6.89      
7 A' 1373 1305 3.63      
8 A' 1119 1064 13.69      
9 A' 1100 1045 8.08      
10 A' 912 867 0.17      
11 A' 428 407 5.43      
12 A" 3207 3048 16.43      
13 A" 3068 2916 10.34      
14 A" 1487 1413 4.00      
15 A" 1265 1202 0.58      
16 A" 856 813 0.00      
17 A" 260 247 4.43      
18 A" 427i 406i 34.26      

Unscaled Zero Point Vibrational Energy (zpe) 14148.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 13446.3 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/cc-pVDZ
ABC
1.29672 0.31846 0.28275

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.050 -0.584 0.000
C2 0.000 0.521 0.000
O3 -1.308 0.074 0.000
H4 2.067 -0.160 0.000
H5 0.936 -1.219 0.891
H6 0.936 -1.219 -0.891
H7 0.113 1.191 0.878
H8 0.113 1.191 -0.878

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52402.44781.10181.10061.10062.19052.1905
C21.52401.38232.17642.16762.16761.11031.1103
O32.44781.38233.38312.73902.73902.00922.0092
H41.10182.17643.38311.78741.78742.53292.5329
H51.10062.16762.73901.78741.78302.54653.1011
H61.10062.16762.73901.78741.78303.10112.5465
H72.19051.11032.00922.53292.54653.10111.7566
H82.19051.11032.00922.53293.10112.54651.7566

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 114.674 C1 C2 H7 111.550
C1 C2 H8 111.550 C2 C1 H4 110.940
C2 C1 H5 110.316 C2 C1 H6 110.316
O3 C2 H7 106.928 O3 C2 H8 106.928
H4 C1 H5 108.500 H4 C1 H6 108.500
H5 C1 H6 108.194 H7 C2 H8 104.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability