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All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-156.885217
Energy at 298.15K-156.893848
HF Energy-156.145437
Nuclear repulsion energy124.198480
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 CCSD(T)=FULL/TZVP
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' 3242 3100        
2 A' 3165 3026        
3 A' 3149 3010        
4 A' 3104 2968        
5 A' 3030 2897        
6 A' 1533 1466        
7 A' 1519 1452        
8 A' 1443 1380        
9 A' 1408 1346        
10 A' 1245 1190        
11 A' 1224 1170        
12 A' 1095 1047        
13 A' 1007 963        
14 A' 956 914        
15 A' 809 774        
16 A' 779 745        
17 A' 370 353        
18 A" 3228 3086        
19 A" 3143 3004        
20 A" 3103 2967        
21 A" 1508 1442        
22 A" 1489 1423        
23 A" 1219 1166        
24 A" 1174 1123        
25 A" 1129 1079        
26 A" 1103 1054        
27 A" 877 839        
28 A" 847 810        
29 A" 350 334        
30 A" 215 205        

Unscaled Zero Point Vibrational Energy (zpe) 24231.1 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 23164.9 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 CCSD(T)=FULL/TZVP
ABC
0.51902 0.21197 0.18620

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP An error occurred on the server when processing the URL. Please contact the system administrator.

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