WebMO Job Summary

300: C2H4OS thioacetic acid C1, 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 C2H4OS
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -552.122367464 Hartree
ZPE 0.055574 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -552.061645 Hartree
Enthalpy -552.060701 Hartree
Free Energy -552.095601 Hartree
Cv 16.563 cal/mol-K
Entropy 73.454 cal/mol-K
Dipole Moment 1.8529 Debye
Server batch (101978)
CPU time 7311.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -552.122433436  
1 -552.122433436  
2 -552.122433436  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.94073 0.33158706081
b 4.84222 0.16151907331
c 3.32350 0.11086002704

Partial Charges

Atom Symbol Charge
1 C -0.539120  
2 C 0.445749  
3 S -0.112120  
4 H 0.125566  
5 O -0.368823  
6 H 0.150290  
7 H 0.157877  
8 H 0.140582  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 52.4646 0.0973
2 A 318.0605 6.1568
3 A 368.2086 17.4121
4 A 437.2850 3.1425
5 A 528.1121 1.7834
6 A 611.7300 82.4719
7 A 837.9649 29.1521
8 A 1003.4761 39.7219
9 A 1029.8122 4.6011
10 A 1134.4631 149.4758
11 A 1389.5851 21.0005
12 A 1464.8203 14.8836
13 A 1477.1215 11.2088
14 A 1782.6471 321.2143
15 A 2677.0475 1.2120
16 A 3039.4909 0.5785
17 A 3104.2500 3.5802
18 A 3137.7325 4.6062
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 2994.158 4.04972571
2 3012.039 2.65485466
3 2899.914 0.82354564
4 2558.875 0.53470657
5 1754.917 255.12685134
6 1434.460 10.56661600
7 1429.553 8.54344678
8 1355.343 20.97671377
9 1113.688 127.44833532
10 1014.240 1.47043188
11 973.254 42.51882193
12 805.803 18.13056596
13 601.947 84.65165460
14 520.379 0.73286017
15 432.342 3.43976213
16 369.340 3.84946477
17 314.621 7.85756156
18 11.244 0.20769276
19 5940.033 0.23046514
20 5864.925 0.51133089
21 5807.046 0.10184254
22 5010.098 0.45745273
23 3486.735 5.37630855
24 2854.654 0.24806860
25 2833.516 0.62325074
26 2694.509 0.01557403
27 2219.822 0.31451647
28 2014.725 0.25524904
29 1951.757 0.17496181
30 1601.986 5.38618632
31 1202.487 0.82678904
32 1042.283 0.46822399
33 863.341 0.03957797
34 729.678 0.39285164
35 641.810 0.03048349
36 -20.420 0.17519038
37 6241.983 0.20035883
38 6177.223 0.05694730
39 6143.741 0.16398244
40 5814.780 0.00121536
41 5781.298 0.00219508
42 5716.538 0.00007974
43 4920.380 0.12376583
44 4886.897 0.04519866
45 4822.138 0.10048623
46 4459.695 0.18628868
47 4614.854 0.34267798
48 4581.372 0.10849318
49 4516.612 0.16262650
50 4154.169 0.00801782
51 3259.769 0.03452037
52 4602.553 0.25675483
53 4569.070 0.19161212
54 4504.311 0.03243869
55 4141.868 0.00128092
56 3247.467 0.09300585
57 2941.942 0.02120566
58 4527.318 0.19900109
59 4493.835 0.27128389
60 4429.076 0.09848391
61 4066.633 0.00202834
62 3172.232 0.08688213
63 2866.707 0.18394439
64 2854.405 0.15719904
65 4272.196 0.18766703
66 4238.713 0.37400165
67 4173.954 0.27361668
68 3811.511 0.03677178
69 2917.110 0.23017004
70 2611.585 0.02935819
71 2599.283 0.12953868
72 2524.048 0.35041548
73 4167.545 0.05164248
74 4134.062 0.02933268
75 4069.303 0.20594579
76 3706.860 0.01287351
77 2812.459 0.15367572
78 2506.934 0.12215630
79 2494.632 0.04001834
80 2419.397 0.35535054
81 2164.275 0.02362549
82 4141.209 0.10686400
83 4107.726 0.03935040
84 4042.967 0.11213403
85 3680.524 0.22506320
86 2786.123 1.19516695
87 2480.598 0.03191325
88 2468.296 0.12934954
89 2393.061 0.36316457
90 2137.939 0.67726722
91 2033.288 0.00563959
92 3975.697 0.01483965
93 3942.215 0.01846768
94 3877.456 0.02357941
95 3515.012 0.30541302
96 2620.612 0.15957234
97 2315.086 0.03394898
98 2302.785 0.03282283
99 2227.550 0.40600569
100 1972.428 2.24477508
101 1867.777 0.82258745
102 1841.441 14.65276722
103 3749.462 0.03394320
104 3715.980 0.03363041
105 3651.221 0.04287598
106 3288.778 0.00550011
107 2394.377 0.21311697
108 2088.851 0.01988087
109 2076.550 0.01182138
110 2001.315 0.16789060
111 1746.193 28.44433116
112 1641.542 0.27567188
113 1615.206 0.33661114
114 1449.695 1.40024664
115 3665.845 0.01146729
116 3632.362 0.16835513
117 3567.603 0.00922357
118 3205.160 0.00186169
119 2310.759 0.02653038
120 2005.234 0.04235288
121 1992.932 0.01573645
122 1917.697 0.09598128
123 1662.575 0.10566255
124 1557.924 0.33972692
125 1531.588 0.77605748
126 1366.077 0.05137366
127 1139.842 6.78685933
128 3575.017 0.00446633
129 3541.535 0.00365493
130 3476.776 0.00125506
131 3114.333 0.04150698
132 2219.932 0.23939489
133 1914.406 0.00089509
134 1902.105 0.00150793
135 1826.870 0.02847037
136 1571.748 0.21895767
137 1467.097 0.41413958
138 1440.761 0.40950836
139 1275.250 0.08155575
140 1049.015 1.48886385
141 965.397 0.00065319
142 3505.941 0.01699703
143 3472.459 0.02067819
144 3407.700 0.00878175
145 3045.256 0.08501917
146 2150.856 0.02622223
147 1845.330 0.01244957
148 1833.029 0.01410572
149 1757.794 0.07414802
150 1502.672 0.15202514
151 1398.021 0.12760829
152 1371.685 0.08860217
153 1206.174 0.08363181
154 979.939 0.14428226
155 896.321 3.60013263
156 805.494 0.00762264
157 3455.793 0.10145077
158 3422.311 0.01523429
159 3357.551 0.02195412
160 2995.108 0.09210824
161 2100.708 0.16963716
162 1795.182 0.23407126
163 1782.881 5.89258650
164 1707.646 0.04935479
165 1452.524 1.52649630
166 1347.873 0.03123558
167 1321.537 0.01978624
168 1156.025 2.87089055
169 929.790 0.10357049
170 846.173 7.42908849
171 755.345 0.39945884
172 686.269 0.06455126
173 3190.197 0.60172323
174 3156.715 2.66971267
175 3091.956 0.30444133
176 2729.512 0.02418119
177 1835.112 0.47425801
178 1529.586 2.22263046
179 1517.285 1.83538281
180 1442.050 3.77109261
181 1186.928 2.16376450
182 1082.277 3.76614493
183 1055.941 0.34266970
184 890.430 1.29484472
185 664.195 0.33874999
186 580.577 0.24886275
187 489.750 0.05803683
188 420.673 0.68273160
189 370.525 10.39702951
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

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