WebMO Job Summary
225172: C3H7ON dimethyl formamide Cs, 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
7
NO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-248.595277764 Hartree
ZPE
0.101833 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-248.487311 Hartree
Enthalpy
-248.486367 Hartree
Free Energy
-248.522624 Hartree
C
v
20.029 cal/mol-K
Entropy
76.310 cal/mol-K
Dipole Moment
4.1846 Debye
Server
class (226176)
CPU time
345 sec
Geometry Sequence Energies
Step
Energy (au)
0
-248.595278510
1
-248.595277764
2
-248.595277764
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.91655
0.29742409330
b
4.19196
0.13982873445
c
2.95751
0.09865191472
Partial Charges
Atom
Symbol
Charge
1
C
-0.306738
2
N
0.027895
3
C
0.243886
4
O
-0.493854
5
H
0.066489
6
C
-0.294629
7
H
0.122979
8
H
0.122979
9
H
0.113845
10
H
0.114700
11
H
0.167748
12
H
0.114700
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
112.9477
0.2261
2
A"
167.7652
0.0923
3
A"
230.8490
1.1868
4
A'
320.2139
11.4266
5
A"
336.6160
16.9939
6
A'
394.5127
1.7104
7
A'
658.2924
7.0788
8
A'
868.4521
1.7697
9
A"
1016.0066
0.1124
10
A'
1080.4513
7.1272
11
A'
1095.4464
117.9732
12
A"
1129.6686
0.0764
13
A"
1176.9477
2.6610
14
A'
1273.4171
32.9286
15
A'
1410.4880
85.9999
16
A'
1429.5223
15.6016
17
A'
1440.6659
5.8455
18
A'
1469.1529
8.1250
19
A"
1479.6251
3.9624
20
A"
1500.5589
17.4969
21
A'
1504.1500
11.5635
22
A'
1540.1144
23.5797
23
A'
1745.3122
500.8645
24
A'
2942.8529
81.9371
25
A'
3005.3838
47.6095
26
A'
3013.4284
60.2303
27
A"
3047.9846
46.5920
28
A"
3057.1411
17.3756
29
A'
3108.3279
14.8836
30
A'
3143.1192
0.9796
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI