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All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-174.463738
Energy at 298.15K-174.474109
HF Energy-174.463738
Nuclear repulsion energy131.181542
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 mPW1PW91/6-31+G**
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' 3552 3380 0.51      
2 A' 3145 2994 33.05      
3 A' 3061 2914 67.89      
4 A' 3057 2910 26.00      
5 A' 3043 2897 18.26      
6 A' 1678 1597 34.01      
7 A' 1515 1442 8.42      
8 A' 1501 1429 1.08      
9 A' 1492 1420 0.05      
10 A' 1417 1349 3.77      
11 A' 1408 1340 8.52      
12 A' 1328 1264 4.73      
13 A' 1146 1091 4.15      
14 A' 1116 1063 20.87      
15 A' 1054 1003 0.16      
16 A' 909 865 60.38      
17 A' 818 779 162.93      
18 A' 449 428 4.46      
19 A' 265 252 4.87      
20 A" 3646 3471 1.54      
21 A" 3137 2985 56.91      
22 A" 3108 2958 38.16      
23 A" 3078 2930 2.78      
24 A" 1507 1434 9.87      
25 A" 1392 1325 0.10      
26 A" 1329 1265 0.38      
27 A" 1243 1183 0.00      
28 A" 1034 985 0.00      
29 A" 861 820 1.36      
30 A" 746 710 2.38      
31 A" 280 266 47.40      
32 A" 224 213 9.22      
33 A" 130 124 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 26834.5 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 25541.0 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 mPW1PW91/6-31+G**
ABC
0.83200 0.12296 0.11599

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

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