WebMO Job Summary
385441: C2H3N acetonitrile, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
3
N
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-132.799089752 Hartree
ZPE
0.045102 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.750368 Hartree
Enthalpy
-132.749424 Hartree
Free Energy
-132.776972 Hartree
C
v
10.360 cal/mol-K
Entropy
57.980 cal/mol-K
Dipole Moment
4.0585 Debye
Server
class (387024)
CPU time
195.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-132.793037967
1
-132.798927583
2
-132.799080684
3
-132.799089752
4
-132.799089752
5
-132.799089752
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
159.33648
5.31489287833
b
9.26085
0.30890870510
c
9.26085
0.30890870510
Partial Charges
Atom
Symbol
Charge
1
C
-0.495518
2
C
0.288863
3
N
-0.277683
4
H
0.161446
5
H
0.161446
6
H
0.161446
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
378.1824
0.3839
2
E
378.1825
0.3839
3
A1
922.2742
1.3169
4
E
1062.5797
2.0286
5
E
1062.5798
2.0286
6
A1
1413.1723
1.9895
7
E
1475.2573
11.2210
8
E
1475.2573
11.2212
9
A1
2352.6915
10.8924
10
A1
3047.0954
2.7904
11
E
3115.0148
0.8529
12
E
3115.0148
0.8529
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK