WebMO Job Summary
483253: C2H7N, 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
2
H
7
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-135.162855392 Hartree
ZPE
0.093017 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-135.065479 Hartree
Enthalpy
-135.064534 Hartree
Free Energy
-135.095264 Hartree
C
v
13.716 cal/mol-K
Entropy
64.675 cal/mol-K
Dipole Moment
1.0283 Debye
Server
batch (495629)
CPU time
74.9 sec
Geometry Sequence Energies
Step
Energy
0
-135.162855392
1
-135.162855392
2
-135.162855392
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
34.52305
1.15156499367
b
9.28740
0.30979431777
c
8.20316
0.27362796432
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
245.5918
0.2013
2
A'
272.7512
2.7752
3
A'
386.9362
6.0771
4
A'
796.7918
124.8599
5
A'
955.2880
1.2094
6
A"
1045.7024
9.9912
7
A"
1112.2623
0.0556
8
A"
1182.9869
33.1941
9
A'
1202.9530
6.9028
10
A'
1284.2827
0.2962
11
A"
1466.6997
3.2742
12
A'
1496.3787
1.1291
13
A"
1500.0545
6.2778
14
A"
1512.8424
6.0208
15
A'
1525.6978
8.7827
16
A"
1544.1333
11.0700
17
A'
1547.9587
0.7263
18
A"
2939.0415
45.9000
19
A'
2946.2443
161.0675
20
A"
3067.9769
28.3051
21
A'
3069.2647
54.8819
22
A"
3116.2647
28.5622
23
A'
3116.9569
41.8247
24
A'
3494.6845
1.5666
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)