WebMO Job Summary
620530: propionaldehyde (C3H6O), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
6
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-193.145344404 Hartree
ZPE
0.084871 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-193.055496 Hartree
Enthalpy
-193.054552 Hartree
Free Energy
-193.087761 Hartree
C
v
15.774 cal/mol-K
Entropy
69.895 cal/mol-K
Dipole Moment
2.5457 Debye
Server
default (3054867)
CPU time
181.6 sec
Geometry Sequence Energies
Step
Energy
0
-193.145108278
1
-193.145334800
2
-193.145343938
3
-193.145344404
4
-193.145344404
5
-193.145344404
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
16.64527
0.55522644269
b
5.84611
0.19500523926
c
4.56892
0.15240276658
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
134.3687
1.7125
2
A"
232.1104
0.2512
3
A'
258.0092
8.7961
4
A'
673.6360
5.5734
5
A"
678.9969
3.0129
6
A'
858.3403
20.3753
7
A"
906.7919
3.0790
8
A'
1010.4246
1.0627
9
A'
1120.3527
15.8089
10
A"
1156.5785
0.0414
11
A"
1292.6493
0.1744
12
A'
1382.4867
7.9479
13
A'
1431.4487
3.2989
14
A'
1447.6043
11.1599
15
A'
1481.7219
12.5386
16
A"
1525.2720
5.8610
17
A'
1529.7629
7.5052
18
A'
1835.2841
137.5890
19
A'
2893.2542
147.0763
20
A'
3019.1106
25.8635
21
A"
3042.5152
12.5819
22
A'
3067.1817
17.9285
23
A'
3136.1054
22.5995
24
A"
3139.9809
22.5130
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN