WebMO Job Summary

200416: N-protonated formamide, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH4NO(1+)
Symmetry CS
Basis 6-31G(d)
RHF Energy -169.231350023 Hartree
MP2 Energy -169.7011229578 Hartree
ZPE 0.059199 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -169.637913 Hartree
Enthalpy -169.636969 Hartree
Free Energy -169.667177 Hartree
Cv 11.473 cal/mol-K
Entropy 63.578 cal/mol-K
Dipole Moment 6.1418 Debye
Server batch (202805)
CPU time 27 sec

Geometry Sequence Energies

Step Energy  
0 -169.204109067  
1 -169.230531304  
2 -169.231463806  
3 -169.231486152  
4 -169.231350023  
5 -169.231350023  
6 -169.231350023  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 53.49120 1.78427437291
b 9.83384 0.32802159419
c 8.70756 0.29045293728

Partial Charges

Atom Symbol Charge
1 N -0.930503  
2 C 0.468666  
3 O -0.313150  
4 H 0.306624  
5 H 0.487113  
6 H 0.494136  
7 H 0.487113  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 124.4630 0.9057
2 A' 483.3516 0.4278
3 A' 702.2557 130.7252
4 A" 829.7848 32.9435
5 A' 1071.7182 61.2348
6 A" 1099.3783 3.8606
7 A' 1378.0310 0.7792
8 A' 1512.5445 202.5792
9 A' 1678.7961 83.5108
10 A" 1690.1452 71.2173
11 A' 1870.9865 132.4490
12 A' 3198.2763 0.2690
13 A' 3367.6033 92.9202
14 A" 3488.7193 169.6268
15 A' 3489.1771 172.4617
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS."