WebMO Job Summary

115083: C4H10 eclipsed butane C2v, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C4H10
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -158.452702019 Hartree
ZPE 0.132870 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -158.314892 Hartree
Enthalpy -158.313948 Hartree
Free Energy -158.346314 Hartree
Cv 17.397 cal/mol-K
Entropy 68.119 cal/mol-K
Dipole Moment 0.0624 Debye
Server batch (117203)
CPU time 131.9 sec

Geometry Sequence Energies

Step Energy  
0 -158.451687145  
1 -158.455843888  
2 -158.456204086  
3 -158.452411363  
4 -158.452371610  
5 -158.452657207  
6 -158.452700681  
7 -158.452701682  
8 -158.452701963  
9 -158.452702019  
10 -158.452702019  
11 -158.452702019  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 17.89192 0.59681021062
b 3.74113 0.12479066435
c 3.72967 0.12440839989

Partial Charges

Atom Symbol Charge
1 C -0.445365  
2 C -0.247550  
3 C -0.247550  
4 C -0.445365  
5 H 0.139760  
6 H 0.142166  
7 H 0.142793  
8 H 0.133184  
9 H 0.135011  
10 H 0.135011  
11 H 0.133184  
12 H 0.139760  
13 H 0.142166  
14 H 0.142793  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -123.7564 0.0139
2 A 253.0127 0.0003
3 B 259.0798 0.0160
4 B 368.7043 0.2112
5 A 384.1148 0.0089
6 A 745.8925 3.2495
7 B 802.4811 1.7359
8 A 838.5151 0.0112
9 B 988.7735 1.7248
10 A 1014.2356 0.4005
11 B 1027.6672 2.4012
12 A 1088.4291 0.0010
13 A 1178.5302 0.0229
14 B 1190.9438 0.3183
15 B 1317.5097 0.1869
16 A 1318.8239 0.0196
17 B 1362.3724 7.4649
18 A 1404.5973 0.2484
19 A 1441.4247 0.7666
20 B 1441.7035 1.5654
21 A 1520.6378 0.2628
22 B 1526.7047 1.4650
23 B 1531.3808 2.7889
24 A 1532.6039 8.3213
25 B 1537.5753 5.0792
26 A 1541.9059 0.1660
27 B 3033.1235 32.1437
28 A 3033.6212 6.6701
29 B 3039.9166 59.0353
30 A 3040.6851 6.9966
31 B 3056.8806 11.0821
32 A 3071.6053 22.8765
33 B 3104.4134 28.8394
34 A 3106.6943 55.4919
35 A 3108.9439 38.7186
36 B 3109.8266 90.8627
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.