WebMO Job Summary

324174: 3-phenyl-2-propyn-1-ol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H8O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -422.916425025 Hartree
ZPE 0.143097 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -422.763999 Hartree
Enthalpy -422.763055 Hartree
Free Energy -422.809622 Hartree
Cv 33.815 cal/mol-K
Entropy 98.008 cal/mol-K
Dipole Moment 1.5255 Debye
Server batch (331927)
CPU time 705.3 sec

Geometry Sequence Energies

Step Energy  
0 -422.910279026  
1 -422.916295442  
2 -422.916383059  
3 -422.916276916  
4 -422.916425025  
5 -422.916425025  
6 -422.916425025  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.66639 0.15565401582
b 0.54337 0.01812487224
c 0.48818 0.01628393200

Partial Charges

Atom Symbol Charge
1 C -0.167598  
2 C -0.075700  
3 C 0.117502  
4 C 0.006681  
5 C -0.137110  
6 C -0.132384  
7 C -0.124609  
8 C -0.133014  
9 C -0.134971  
10 H 0.146577  
11 H 0.133871  
12 H 0.131886  
13 H 0.132654  
14 H 0.137740  
15 O -0.602874  
16 H 0.395898  
17 H 0.152726  
18 H 0.152726  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 18.8310 3.3952
2 A 67.9440 2.6074
3 A 92.3289 9.2677
4 A 187.4043 2.4538
5 A 226.5812 62.9435
6 A 259.7724 65.2457
7 A 370.2264 0.8071
8 A 388.8945 0.1054
9 A 412.4469 0.0056
10 A 510.9198 2.8209
11 A 546.0524 4.8890
12 A 578.6395 9.7329
13 A 637.6768 0.0955
14 A 705.5492 19.5509
15 A 726.4264 1.2680
16 A 772.1834 38.4074
17 A 856.4875 0.0028
18 A 926.9298 3.0217
19 A 966.9404 0.0111
20 A 969.4172 0.5569
21 A 995.8312 0.1197
22 A 1016.6671 0.2456
23 A 1033.6403 3.2329
24 A 1056.3880 8.1209
25 A 1068.7772 99.2110
26 A 1109.5291 3.4084
27 A 1193.5476 0.0022
28 A 1211.5308 0.1527
29 A 1255.9835 0.3965
30 A 1257.4628 121.8694
31 A 1301.5739 5.5502
32 A 1329.1043 0.0631
33 A 1364.7913 0.1451
34 A 1475.8468 84.7391
35 A 1489.0233 4.2312
36 A 1533.4108 0.6101
37 A 1543.0639 31.4332
38 A 1627.9873 1.4082
39 A 1660.3183 9.0457
40 A 2350.6108 2.6617
41 A 2973.6835 66.2289
42 A 2990.5998 52.1881
43 A 3184.1378 0.9166
44 A 3192.9189 8.1096
45 A 3204.6446 25.7067
46 A 3212.8141 24.7533
47 A 3217.1625 6.7900
48 A 3739.4466 11.3707
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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