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All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-212.312264
Energy at 298.15K-212.323275
Nuclear repulsion energy186.437594
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 PBEPBE/6-311G*
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' 3376 3341 9.06      
2 A' 3065 3033 59.67      
3 A' 3031 2999 28.71      
4 A' 3003 2972 43.90      
5 A' 2985 2954 18.84      
6 A' 2877 2847 119.42      
7 A' 1659 1642 28.76      
8 A' 1464 1448 4.83      
9 A' 1438 1423 3.12      
10 A' 1342 1328 19.03      
11 A' 1247 1234 8.49      
12 A' 1211 1199 0.66      
13 A' 1127 1116 6.89      
14 A' 1067 1056 7.53      
15 A' 955 945 9.35      
16 A' 872 863 7.42      
17 A' 848 839 93.81      
18 A' 805 797 34.78      
19 A' 649 643 1.16      
20 A' 394 390 5.11      
21 A' 157 156 1.47      
22 A" 3455 3419 1.65      
23 A" 3036 3004 9.79      
24 A" 2981 2950 89.93      
25 A" 1431 1416 4.08      
26 A" 1315 1302 0.00      
27 A" 1240 1227 0.80      
28 A" 1220 1207 0.02      
29 A" 1195 1182 0.75      
30 A" 1134 1122 1.25      
31 A" 1012 1001 0.30      
32 A" 931 922 0.75      
33 A" 903 894 1.96      
34 A" 751 743 0.59      
35 A" 383 379 12.25      
36 A" 279 276 34.19      

Unscaled Zero Point Vibrational Energy (zpe) 27418.2 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 27133.0 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 PBEPBE/6-311G*
ABC
0.27616 0.15729 0.13089

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G* An error occurred on the server when processing the URL. Please contact the system administrator.

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