WebMO Job Summary
416703: C2H5O2N, 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
2
H
5
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-284.423455705 Hartree
ZPE
0.080089 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-284.337767 Hartree
Enthalpy
-284.336823 Hartree
Free Energy
-284.372398 Hartree
C
v
18.472 cal/mol-K
Entropy
74.875 cal/mol-K
Dipole Moment
1.2620 Debye
Server
batch (427869)
CPU time
173.7 sec
Geometry Sequence Energies
Step
Energy
0
-284.423435902
1
-284.423455148
2
-284.423455705
3
-284.423455705
4
-284.423455705
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.29927
0.34354666788
b
3.86019
0.12876207846
c
2.89977
0.09672591563
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
64.0440
5.9643
2
A"
235.2036
51.9814
3
A'
259.3335
9.7850
4
A'
462.8419
32.6596
5
A"
511.9914
32.4403
6
A'
636.8341
9.2497
7
A"
677.5568
105.7212
8
A'
832.9901
65.1471
9
A"
930.3001
3.4425
10
A'
960.2690
175.9535
11
A'
1145.2980
114.7917
12
A'
1181.9542
167.1925
13
A"
1195.3081
0.9983
14
A'
1329.6035
11.4929
15
A"
1404.2650
0.3145
16
A'
1420.0627
17.9334
17
A'
1485.8033
11.8991
18
A'
1715.2749
19.7254
19
A'
1848.2577
258.1380
20
A'
3059.5669
16.9602
21
A"
3096.1415
10.1792
22
A'
3473.5427
0.2474
23
A"
3550.3653
0.5522
24
A'
3678.3130
38.0141
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.