WebMO Job Summary
385036: C8H8O2 3-hydroxyacetophenone conformer 2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.262080246 Hartree
ZPE
0.141281 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.111718 Hartree
Enthalpy
-460.110774 Hartree
Free Energy
-460.155148 Hartree
C
v
34.438 cal/mol-K
Entropy
93.392 cal/mol-K
Dipole Moment
2.0196 Debye
Server
class (386619)
CPU time
3949.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-460.260035461
1
-460.261967639
2
-460.262067792
3
-460.262080246
4
-460.262080246
5
-460.262080246
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.63900
0.08802756472
b
0.93801
0.03128864569
c
0.69501
0.02318303818
Partial Charges
Atom
Symbol
Charge
1
C
-0.520795
2
C
0.390568
3
C
0.797902
4
C
0.008283
5
C
0.086623
6
C
0.165516
7
C
-0.287250
8
C
-0.842063
9
H
0.093542
10
H
0.089189
11
H
0.100327
12
O
-0.438957
13
H
0.278977
14
H
0.114305
15
O
-0.468447
16
H
0.150920
17
H
0.140680
18
H
0.140680
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
52.0410
4.2981
2
A"
146.6720
0.0004
3
A"
148.0696
0.5692
4
A'
190.4627
7.2277
5
A"
231.2340
0.6809
6
A'
335.7002
1.8804
7
A"
342.5270
106.0058
8
A'
412.0036
3.3123
9
A"
427.7882
3.5069
10
A'
489.4150
3.1700
11
A"
519.1341
6.6727
12
A'
549.6393
1.7454
13
A'
595.5921
26.3032
14
A"
641.4641
0.0877
15
A"
692.8805
22.8397
16
A'
719.6515
10.2759
17
A"
794.7734
30.9841
18
A'
890.0105
46.0395
19
A"
902.8506
18.2174
20
A"
906.1662
1.1920
21
A"
981.0709
0.0773
22
A'
985.5262
12.5583
23
A'
1016.9444
5.3044
24
A"
1046.9014
0.8933
25
A'
1088.3921
2.2933
26
A'
1109.4266
17.5962
27
A'
1185.9092
48.5294
28
A'
1196.2239
130.9182
29
A'
1235.0223
58.0789
30
A'
1300.8440
208.2874
31
A'
1346.8811
5.5185
32
A'
1356.2480
26.2533
33
A'
1388.1197
34.5180
34
A'
1470.6067
12.1820
35
A"
1479.2990
10.9119
36
A'
1480.9613
145.2844
37
A'
1531.7259
4.3360
38
A'
1632.1454
85.5081
39
A'
1637.7569
11.8821
40
A'
1737.0247
196.8601
41
A'
3034.4852
2.4934
42
A"
3089.8481
6.2642
43
A'
3140.2841
11.3514
44
A'
3168.1711
8.6146
45
A'
3172.3553
5.9843
46
A'
3192.3028
5.2207
47
A'
3201.5762
5.0047
48
A'
3821.2090
68.3577
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"