WebMO Job Summary

386: C3H4O cyclopropanone, Opt + Ultrafine Anharmonic Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method B3LYP
Stoichiometry C3H4O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -191.944321056 Hartree
ZPE 0.060533 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -191.879836 Hartree
Enthalpy -191.878892 Hartree
Free Energy -191.909073 Hartree
Cv 13.599 cal/mol-K
Entropy 63.521 cal/mol-K
Dipole Moment 3.0489 Debye
Server batch (118407)
CPU time 9248.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -191.925248349  
1 -191.936287493  
2 -191.944239353  
3 -191.944366901  
4 -191.944387428  
5 -191.944390069  
6 -191.944390208  
7 -191.944390215  
8 -191.944390215  
9 -191.944390215  
10 -191.944390215  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.24746 0.67538256750
b 7.48268 0.24959533839
c 5.89223 0.19654363686

Partial Charges

Atom Symbol Charge
1 C -0.111691  
2 C 0.161818  
3 C -0.111691  
4 H 0.109508  
5 H 0.110766  
6 O -0.378986  
7 H 0.110766  
8 H 0.109508  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 306.4136 4.6128
2 B2 503.4466 1.2046
3 A2 645.9610 0.0000
4 B1 702.7092 0.9352
5 A1 709.7021 3.0190
6 B2 950.6835 100.5320
7 A1 1006.6537 19.5546
8 A1 1047.9210 5.6293
9 B2 1061.8688 12.9752
10 B1 1106.4403 0.1147
11 A2 1161.0473 0.0000
12 B2 1418.0843 6.2842
13 A1 1434.9040 3.9189
14 A1 1912.3412 362.9219
15 B2 3108.7084 2.5288
16 A1 3108.8292 0.9373
17 A2 3186.0437 0.0000
18 B1 3199.1087 1.7843
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Anharmonic Vibrational Modes

Mode Frequency (cm-1) IR Intensity Raman Intensity
1 2984.823 0.65256631
2 1891.070 156.20908913
3 1375.732 1.69346925
4 1030.057 2.17244911
5 963.889 21.29681701
6 696.966 2.09775497
7 3042.115 0.00000000
8 1127.577 0.00000000
9 642.244 0.00000000
10 3055.879 3.35937981
11 1078.257 0.16054615
12 700.585 1.18918986
13 312.829 4.22380855
14 2984.964 3.93379881
15 1379.070 5.28031470
16 1032.695 11.06362784
17 913.618 88.94139402
18 498.081 1.00896772
19 5914.689 0.27165821
20 3736.103 4.51714958
21 2802.659 0.00846635
22 2055.361 1.27659771
23 1938.109 0.26805202
24 1397.217 0.80662967
25 6031.205 0.39782406
26 2250.754 0.09165743
27 1291.329 0.04176044
28 6100.248 0.00884060
29 2154.882 0.00038997
30 1431.650 0.46081582
31 620.985 0.04532292
32 5969.606 0.00007912
33 2751.449 0.01784427
34 2057.916 0.76103691
35 1799.348 122.11312906
36 997.176 1.33701018
37 5021.170 0.02025887
38 4543.733 0.01615161
39 3347.245 0.43844754
40 4156.750 0.00375625
41 2960.262 1.94880128
42 2482.825 0.00675783
43 4115.483 0.00378925
44 2918.995 0.08118797
45 2441.558 0.09378696
46 2054.575 0.80174841
47 3818.531 0.08335220
48 2622.043 1.50351483
49 2144.606 0.07003650
50 1757.623 0.39897293
51 1716.356 1.25060467
52 6294.873 0.00000000
53 5098.385 0.00000000
54 4620.948 0.00000000
55 4233.965 0.00000000
56 4192.697 0.00000000
57 3895.746 0.00000000
58 4269.877 0.00000000
59 3073.389 0.00000000
60 2595.951 0.00000000
61 2208.968 0.00000000
62 2167.701 0.00000000
63 1870.749 0.00000000
64 4347.091 0.00012683
65 3754.790 0.00000000
66 2558.302 0.00000000
67 2080.865 0.00000000
68 1693.882 0.00000000
69 1652.615 0.00000000
70 1355.663 0.00000000
71 3832.005 0.24586401
72 1807.008 1.54408656
73 6307.938 0.36079740
74 5111.450 0.16556078
75 4634.013 0.73855463
76 4247.030 0.00288689
77 4205.762 0.00237686
78 3908.811 0.13887868
79 6385.152 1.00560798
80 4360.156 0.44974646
81 3845.070 0.15172630
82 4215.270 0.25347221
83 3018.782 0.04906552
84 2541.344 0.15406909
85 2154.361 0.01882991
86 2113.094 0.17083536
87 1816.142 0.03204467
88 4292.484 0.23628257
89 2267.488 0.14290725
90 1752.401 0.00578338
91 4305.549 0.05407805
92 3811.538 0.00286358
93 2615.050 0.04669676
94 2137.613 0.73998974
95 1750.630 0.06585470
96 1709.363 0.17122342
97 1412.411 0.00153051
98 3888.753 0.00400198
99 1863.757 0.12586967
100 1348.670 0.18570318
101 3901.818 0.00056232
102 1809.150 0.40211775
103 3415.243 0.01463992
104 2218.755 0.00002105
105 1741.318 0.00590319
106 1354.335 0.06112660
107 1313.067 0.55386952
108 1016.116 0.00260113
109 3492.457 0.05775738
110 1467.461 0.82504920
111 952.375 14.67156816
112 3505.522 0.04548439
113 1412.854 3.27890846
114 1009.123 3.16616260
115 6217.538 0.54029645
116 5021.050 0.28239486
117 4543.612 0.02785547
118 4156.629 0.05896111
119 4115.362 0.01832980
120 3818.410 0.27423681
121 6294.752 0.69609527
122 4269.756 0.17047892
123 3754.669 0.00620534
124 6307.817 0.00000000
125 4215.149 0.00000000
126 3811.418 0.00000000
127 3415.122 0.00000000
128 4526.914 0.01135299
129 3330.425 0.15598835
130 2852.988 0.31808652
131 2466.005 0.17360730
132 2424.738 0.00198015
133 2127.786 0.00000152
134 4604.128 0.83995912
135 2579.132 0.18737125
136 2064.045 0.70886254
137 4617.193 0.00000000
138 2524.525 0.00000000
139 2120.794 0.00000000
140 1724.498 0.00000000
141 4526.793 0.04599901
142 4170.698 0.04844827
143 2974.210 0.03352995
144 2496.773 0.18726978
145 2109.790 0.13190053
146 2068.522 0.15264134
147 1771.571 1.14843197
148 4247.913 0.01595928
149 2222.916 0.04385061
150 1707.830 0.36361930
151 4260.978 0.00000000
152 2168.309 0.00000000
153 1764.578 0.00000000
154 1368.282 0.00000000
155 4170.577 0.00031471
156 2479.953 0.00075308
157 4059.513 0.00438429
158 2863.025 0.07838985
159 2385.587 0.07313956
160 1998.605 0.60207234
161 1957.337 0.48751434
162 1660.386 0.11656597
163 4136.727 0.03671658
164 2111.731 0.16754190
165 1596.644 0.03343350
166 4149.792 0.00000000
167 2057.124 0.00000000
168 1653.393 0.00000000
169 1257.097 0.00000000
170 4059.392 0.00686929
171 2368.768 0.05209173
172 2012.552 59.45490330
173 3612.276 0.00180709
174 2415.788 0.00068925
175 1938.351 0.04524018
176 1551.368 0.39803740
177 1510.100 0.00502972
178 1213.149 0.15091978
179 3689.490 0.00004776
180 1664.494 0.00877409
181 1149.408 0.02653047
182 3702.555 0.00000000
183 1609.887 0.00000000
184 1206.156 0.00000000
185 809.860 0.00000000
186 3612.155 0.02849359
187 1921.531 23.82862313
188 1565.315 0.00010358
189 1454.130 0.21946802
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET