WebMO Job Summary
379182: C3H7ON propionamide, Optimize + Vib Freq 12 proc + 10 - 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
3
H
7
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-248.526737458 Hartree
ZPE
0.102054 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-248.419713 Hartree
Enthalpy
-248.418769 Hartree
Free Energy
-248.452596 Hartree
C
v
17.404 cal/mol-K
Entropy
71.196 cal/mol-K
Dipole Moment
3.6287 Debye
Server
batch (390366)
CPU time
201.7 sec
Geometry Sequence Energies
Step
Energy
0
-248.523086877
1
-248.526523820
2
-248.526719773
3
-248.526737458
4
-248.526737458
5
-248.526737458
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.83040
0.32790684814
b
3.77368
0.12587641548
c
2.82167
0.09412078005
Partial Charges
Atom
Symbol
Charge
1
C
-0.362926
2
C
-0.429101
3
H
0.135730
4
H
0.163700
5
H
0.163700
6
C
0.597010
7
N
-0.750333
8
H
0.331728
9
H
0.339802
10
O
-0.501249
11
H
0.155969
12
H
0.155969
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-159.2445
236.0272
2
A"
-49.5459
2.9196
3
A"
205.8507
0.0072
4
A'
257.2135
9.5580
5
A'
442.1603
4.0467
6
A"
501.3939
4.8392
7
A'
600.4203
7.4945
8
A"
639.3736
6.9146
9
A'
789.6797
3.5607
10
A"
821.5785
9.2965
11
A'
1010.4415
3.2102
12
A'
1069.1167
2.5857
13
A"
1111.1590
0.0120
14
A'
1131.1828
1.0830
15
A'
1296.8602
114.9199
16
A"
1298.7717
0.0063
17
A'
1416.1124
63.3146
18
A'
1441.2384
3.4867
19
A'
1498.7434
4.6158
20
A"
1522.4186
4.9497
21
A'
1529.4295
9.1262
22
A'
1642.2276
104.6452
23
A'
1806.6316
268.0937
24
A'
3032.4531
23.0927
25
A"
3063.0185
17.1539
26
A'
3067.5638
22.8088
27
A'
3135.6734
25.8739
28
A"
3146.5295
23.6169
29
A'
3595.8824
29.3267
30
A'
3723.5051
29.6625
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.