WebMO Job Summary

385435: CH2S thioformaldehyde, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CH2S
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -437.505846256 Hartree
ZPE 0.024653 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -437.478261 Hartree
Enthalpy -437.477317 Hartree
Free Energy -437.503510 Hartree
Cv 7.048 cal/mol-K
Entropy 55.129 cal/mol-K
Dipole Moment 1.7381 Debye
Server class (387018)
CPU time 214.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -437.216856394  
1 -437.402698905  
2 -437.500477613  
3 -437.505021705  
4 -437.505811668  
5 -437.505839413  
6 -437.505846256  
7 -437.505846256  
8 -437.505846256  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 294.08213 9.80952396074
b 17.71912 0.59104622305
c 16.71218 0.55745832005

Partial Charges

Atom Symbol Charge
1 C -0.168081  
2 S -0.065931  
3 H 0.117006  
4 H 0.117006  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B2 1010.2478 4.7809
2 B1 1029.2550 44.4104
3 A1 1080.3310 13.8887
4 A1 1495.7089 4.8830
5 A1 3061.0087 32.4397
6 B2 3144.6928 5.0688
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986