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All results from a given calculation for C5H5N (Pyridine)

using model chemistry: HF/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-246.749673
Energy at 298.15K-246.756123
Nuclear repulsion energy208.031415
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 HF/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 A1 3359 3051 5.34      
2 A1 3331 3026 18.81      
3 A1 3318 3015 3.64      
4 A1 1785 1621 42.01      
5 A1 1642 1492 8.08      
6 A1 1334 1212 6.25      
7 A1 1172 1065 3.79      
8 A1 1117 1015 8.96      
9 A1 1087 987 4.25      
10 A1 659 598 5.15      
11 A2 1125 1023 0.00      
12 A2 983 893 0.00      
13 A2 435 396 0.00      
14 B1 1127 1024 0.26      
15 B1 1072 973 0.03      
16 B1 836 760 21.17      
17 B1 776 705 67.31      
18 B1 462 419 4.04      
19 B2 3350 3044 37.76      
20 B2 3318 3015 25.96      
21 B2 1772 1610 20.06      
22 B2 1590 1445 40.27      
23 B2 1494 1357 0.88      
24 B2 1298 1179 0.26      
25 B2 1165 1059 5.73      
26 B2 1146 1042 4.67      
27 B2 718 652 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 20736.0 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18838.6 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 HF/6-311G** An error occurred on the server when processing the URL. Please contact the system administrator.

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