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All results from a given calculation for CH2CH(CH3)2 (Isobutyl radical)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-157.680966
Energy at 298.15K-157.689449
HF Energy-157.680966
Nuclear repulsion energy 
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3103 3042 23.14      
2 A' 3064 3004 74.71      
3 A' 3062 3002 56.78      
4 A' 2987 2929 23.51      
5 A' 2849 2793 44.57      
6 A' 1514 1484 6.39      
7 A' 1504 1475 4.08      
8 A' 1461 1432 0.83      
9 A' 1409 1382 1.28      
10 A' 1305 1280 5.19      
11 A' 1193 1170 1.13      
12 A' 1082 1061 1.20      
13 A' 976 957 1.25      
14 A' 805 789 0.01      
15 A' 500 490 21.32      
16 A' 387 379 17.48      
17 A' 358 351 1.67      
18 A' 256 251 0.12      
19 A" 3201 3138 24.52      
20 A" 3060 3000 24.17      
21 A" 3058 2998 3.29      
22 A" 2983 2925 46.40      
23 A" 1494 1465 1.92      
24 A" 1490 1461 0.14      
25 A" 1393 1366 1.63      
26 A" 1314 1288 2.10      
27 A" 1168 1145 0.31      
28 A" 959 940 0.00      
29 A" 937 919 0.88      
30 A" 897 880 0.50      
31 A" 371 364 0.10      
32 A" 225 220 0.01      
33 A" 75 74 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 25219.1 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 24724.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B97D3/6-31G*
ABC
0.27918 0.26172 0.15310

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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