WebMO Job Summary
395318: C2H2N2 HCN dimer, 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 EmpiricalDispersion=GD3BJ
Method
B3LYP
Stoichiometry
C
2
H
2
N
2
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-186.923382024 Hartree
ZPE
0.033855 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-186.883153 Hartree
Enthalpy
-186.882208 Hartree
Free Energy
-186.918081 Hartree
C
v
17.308 cal/mol-K
Entropy
75.500 cal/mol-K
Dipole Moment
6.9719 Debye
Server
class (396891)
CPU time
156.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-186.923381374
1
-186.923382024
2
-186.923382024
3
-186.923382024
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1.7725038
0.05912436263
c
1.7725038
0.05912436263
Partial Charges
Atom
Symbol
Charge
1
C
-0.031461
2
H
0.253956
3
N
-0.234894
4
N
-0.121493
5
C
-0.051853
6
H
0.185745
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PI
46.5034
6.6374
2
PI
46.5034
6.6374
3
SG
122.4040
2.2916
4
PI
140.8652
47.1389
5
PI
140.8652
47.1389
6
PI
758.0891
34.9605
7
PI
758.0891
34.9605
8
PI
840.8272
39.3863
9
PI
840.8272
39.3863
10
SG
2182.7469
30.2716
11
SG
2209.0532
12.3415
12
SG
3340.1553
386.0074
13
SG
3433.7905
69.1747
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR