WebMO Job Summary

513611: C15H31B pentyne + HB(siamyl)2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C15H31B
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -615.125198901 Hartree
ZPE 0.435684 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -614.667812 Hartree
Enthalpy -614.666868 Hartree
Free Energy -614.740244 Hartree
Cv 79.719 cal/mol-K
Entropy 154.433 cal/mol-K
Dipole Moment 1.1538 Debye
Server batch (526651)
CPU time 30838.2 sec

Geometry Sequence Energies

Step Energy  
0 -615.037967386  
1 -615.099112830  
2 -615.113034061  
3 -615.119073447  
4 -615.118689234  
5 -615.122794647  
6 -615.121432355  
7 -615.123229954  
8 -615.123637248  
9 -615.123779913  
10 -615.123822781  
11 -615.123847284  
12 -615.123869021  
13 -615.123891485  
14 -615.123969799  
15 -615.124032247  
16 -615.124608123  
17 -615.123331695  
18 -615.124986147  
19 -615.125064444  
20 -615.125160761  
21 -615.125187976  
22 -615.125197357  
23 -615.125198735  
24 -615.125198901  
25 -615.125198901  
26 -615.125198901  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.50304 0.01677960824
b 0.31133 0.01038485098
c 0.23603 0.00787311334

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 27.9500 0.0172
2 A 31.4318 0.0674
3 A 45.3890 0.1983
4 A 58.3810 0.0889
5 A 65.8563 0.0115
6 A 84.4522 0.0339
7 A 87.7466 0.0213
8 A 103.3499 0.0265
9 A 130.9490 0.0288
10 A 152.7595 0.0046
11 A 178.2443 0.0635
12 A 189.0064 0.2052
13 A 214.7630 0.3883
14 A 219.6013 0.1322
15 A 226.5743 0.3749
16 A 230.0207 0.2675
17 A 236.2464 0.4279
18 A 246.0623 0.0908
19 A 247.8941 0.0906
20 A 264.7767 0.0817
21 A 267.3246 0.0297
22 A 285.4983 0.3719
23 A 313.6768 0.2426
24 A 317.6662 0.2802
25 A 351.9350 0.0455
26 A 371.0752 0.0307
27 A 387.1447 0.1340
28 A 405.6045 0.3430
29 A 422.6856 0.2330
30 A 461.5631 0.7135
31 A 490.8710 0.7572
32 A 586.3764 0.9702
33 A 596.6118 2.5268
34 A 647.8061 6.4507
35 A 705.0695 2.7298
36 A 734.5237 0.2382
37 A 784.6389 0.9434
38 A 807.6854 1.2189
39 A 817.7696 6.8142
40 A 872.7545 10.1545
41 A 905.5556 6.7420
42 A 917.9043 0.4899
43 A 923.3772 0.9099
44 A 937.7143 0.8531
45 A 938.3636 0.5344
46 A 962.5712 48.8528
47 A 969.9025 0.6759
48 A 971.6590 0.1392
49 A 986.1935 9.4679
50 A 1003.7658 14.2932
51 A 1008.4925 16.1889
52 A 1027.1257 8.0863
53 A 1037.0427 11.5340
54 A 1053.5050 17.8791
55 A 1055.0205 8.7123
56 A 1062.5804 0.5410
57 A 1088.0860 13.2694
58 A 1108.6770 4.5026
59 A 1121.9376 1.7708
60 A 1131.8491 0.4675
61 A 1148.1097 18.7193
62 A 1162.7090 40.7346
63 A 1191.6344 5.2145
64 A 1197.9908 22.0559
65 A 1202.9586 13.5073
66 A 1220.1599 11.0585
67 A 1276.9247 0.1424
68 A 1292.6880 9.3771
69 A 1303.2199 64.4060
70 A 1313.6516 17.0182
71 A 1338.5597 0.1130
72 A 1340.6844 3.9959
73 A 1342.3603 14.2684
74 A 1349.9236 17.2924
75 A 1363.5973 2.2980
76 A 1367.1578 4.5261
77 A 1377.8595 4.1405
78 A 1387.0276 11.0178
79 A 1403.1646 0.5923
80 A 1426.6705 2.5388
81 A 1428.3408 0.7510
82 A 1429.8386 1.8406
83 A 1435.9128 0.5515
84 A 1438.8343 5.7297
85 A 1442.0940 0.1501
86 A 1448.7289 7.3013
87 A 1449.9906 0.8526
88 A 1492.0350 16.0664
89 A 1512.0991 2.9598
90 A 1516.1137 2.8770
91 A 1519.5792 1.3109
92 A 1522.4385 3.4776
93 A 1523.5840 3.8090
94 A 1526.1742 6.9765
95 A 1529.4231 2.9659
96 A 1530.4233 5.5814
97 A 1532.5549 6.8949
98 A 1533.9756 19.0792
99 A 1535.8940 1.6071
100 A 1538.4397 5.1039
101 A 1540.8373 5.0741
102 A 1542.6456 1.6648
103 A 1550.5838 1.0944
104 A 1677.9193 187.5646
105 A 2980.4143 35.6079
106 A 2992.5018 18.5436
107 A 2995.8815 17.8994
108 A 2998.8047 27.4065
109 A 3011.1221 41.2700
110 A 3013.6955 13.5926
111 A 3031.0032 38.1416
112 A 3034.6889 29.1430
113 A 3034.9623 6.6057
114 A 3039.8433 35.7256
115 A 3039.9339 22.6657
116 A 3042.5436 60.7205
117 A 3043.0962 25.5315
118 A 3047.4378 19.5450
119 A 3072.9042 10.8116
120 A 3092.0816 34.2840
121 A 3093.5241 5.9572
122 A 3094.8689 29.2818
123 A 3101.1426 40.4410
124 A 3101.9845 30.7723
125 A 3104.7971 63.8761
126 A 3106.3097 68.7334
127 A 3107.4960 58.6310
128 A 3109.5777 55.2484
129 A 3111.7327 54.1694
130 A 3113.4104 29.4633
131 A 3114.2572 34.6092
132 A 3122.8315 36.4982
133 A 3123.7446 30.9054
134 A 3136.2599 3.1411
135 A 3143.6454 46.1882
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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