WebMO Job Summary
610716: C4H4O2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
4
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-305.237820682 Hartree
ZPE
0.072941 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-305.159731 Hartree
Enthalpy
-305.158787 Hartree
Free Energy
-305.193329 Hartree
C
v
18.481 cal/mol-K
Entropy
72.701 cal/mol-K
Dipole Moment
3.4684 Debye
Server
default (2770251)
CPU time
275.8 sec
Geometry Sequence Energies
Step
Energy
0
-305.228148495
1
-305.236585302
2
-305.237639051
3
-305.237792217
4
-305.237818177
5
-305.237820682
6
-305.237820682
7
-305.237820682
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.14497
0.40511259293
b
2.76450
0.09221379412
c
2.28474
0.07621072309
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
137.2538
0.9877
2
A'
317.8538
0.7992
3
A"
461.3393
4.0775
4
A"
513.5018
3.5319
5
A'
525.9480
2.9970
6
A'
677.5193
0.7674
7
A"
738.6204
0.0000
8
A'
821.8219
18.8536
9
A"
859.6330
55.5687
10
A'
909.2265
147.8486
11
A'
995.1226
4.1614
12
A"
995.9235
5.3256
13
A'
1037.0341
151.5015
14
A"
1122.9458
0.7061
15
A'
1223.5944
0.3223
16
A'
1279.6355
88.9667
17
A'
1443.1227
3.5292
18
A'
1475.2420
9.6552
19
A'
1787.3776
260.8548
20
A'
1978.2623
352.5743
21
A'
3095.8691
2.4932
22
A"
3146.4456
1.2173
23
A'
3193.7312
0.1883
24
A'
3280.2530
1.4732
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ