WebMO Job Summary
262332: C3H5O(+1) propynylium, 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
3
H
5
O(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-192.307633567 Hartree
ZPE
0.073341 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-192.229546 Hartree
Enthalpy
-192.228602 Hartree
Free Energy
-192.261187 Hartree
C
v
15.181 cal/mol-K
Entropy
68.581 cal/mol-K
Dipole Moment
1.7122 Debye
Server
class (263277)
CPU time
262.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-192.292919312
1
-192.307049111
2
-192.307355263
3
-192.307603111
4
-192.307632736
5
-192.307633567
6
-192.307633567
7
-192.307633567
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
27.08853
0.90357609997
b
4.61724
0.15401454829
c
4.15193
0.13849347738
Partial Charges
Atom
Symbol
Charge
1
C
-0.258852
2
C
-0.378777
3
H
0.191151
4
H
0.182970
5
H
0.182970
6
C
0.597754
7
O
0.008059
8
H
0.237362
9
H
0.237362
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
188.6951
0.7414
2
A'
191.7854
3.0438
3
A"
419.3938
2.2254
4
A'
599.1754
4.3546
5
A"
770.7228
14.9268
6
A'
827.9757
6.8622
7
A'
923.8873
14.3430
8
A'
1069.9363
14.4724
9
A"
1102.1586
0.5433
10
A"
1255.2062
0.6330
11
A'
1272.9327
16.4872
12
A'
1406.5471
23.5113
13
A'
1424.4475
5.1836
14
A"
1487.9503
16.6885
15
A'
1495.0144
13.9801
16
A'
2338.6597
272.4636
17
A'
3003.8870
43.8032
18
A"
3042.0473
33.7299
19
A'
3065.7102
0.5286
20
A'
3149.5653
5.2716
21
A"
3157.1562
0.2347
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH