WebMO Job Summary
556639: C4H6ON(-1) cyanohydrin intermediate transition state with freq C, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
C
4
H
6
NO(1-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-285.993191179 Hartree
ZPE
0.090875 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-285.895371 Hartree
Enthalpy
-285.894427 Hartree
Free Energy
-285.932898 Hartree
C
v
23.374 cal/mol-K
Entropy
80.969 cal/mol-K
Dipole Moment
4.8926 Debye
Server
batch (569702)
CPU time
353.3 sec
Geometry Sequence Energies
Step
Energy
0
-285.993191046
1
-285.993191179
2
-285.993191179
3
-285.993191179
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.89080
0.16313952768
b
2.49356
0.08317620852
c
2.38920
0.07969513362
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-187.8616
150.3954
2
A"
107.3282
1.9350
3
A'
130.5381
20.0125
4
A"
243.6825
0.1495
5
A'
259.4931
1.5467
6
A'
331.5119
0.9826
7
A"
362.6467
0.4986
8
A'
412.1561
5.6530
9
A"
509.4839
12.3525
10
A'
523.2505
34.0922
11
A'
777.9431
22.7984
12
A"
864.6700
13.5093
13
A"
986.3942
1.0977
14
A'
1068.2550
7.1117
15
A'
1107.7647
84.9722
16
A"
1199.2325
84.5777
17
A"
1384.3330
14.2263
18
A'
1392.6601
1.9528
19
A'
1497.0175
35.2499
20
A"
1497.3185
0.0342
21
A"
1505.6298
0.5030
22
A'
1517.7946
10.3164
23
A'
1587.8975
214.8611
24
A'
2213.4087
0.7080
25
A"
2998.5995
23.4955
26
A'
3005.5075
109.6307
27
A"
3071.9780
4.3392
28
A'
3081.6426
111.0211
29
A"
3124.1769
33.4437
30
A'
3127.2205
54.5557
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.