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All results from a given calculation for C5H5N (Pyridine)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-247.521800
Energy at 298.15K-247.527846
HF Energy-246.702674
Nuclear repulsion energy205.753777
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 MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3287 3078 4.74      
2 A1 3263 3056 6.94      
3 A1 3245 3039 7.52      
4 A1 1662 1557 14.18      
5 A1 1538 1440 3.71      
6 A1 1265 1185 1.20      
7 A1 1111 1040 3.77      
8 A1 1056 989 3.92      
9 A1 1015 950 7.12      
10 A1 610 571 4.16      
11 A2 963 902 0.00      
12 A2 896 840 0.00      
13 A2 376 352 0.00      
14 B1 948 888 0.18      
15 B1 935 876 0.06      
16 B1 738 691 47.77      
17 B1 669 627 10.49      
18 B1 401 375 3.28      
19 B2 3280 3072 22.45      
20 B2 3244 3038 24.42      
21 B2 1653 1548 2.77      
22 B2 1501 1406 21.79      
23 B2 1416 1326 0.72      
24 B2 1402 1313 0.46      
25 B2 1200 1124 1.01      
26 B2 1099 1029 0.43      
27 B2 667 624 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 19719.2 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 18467.0 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 MP2/6-31G**
ABC
0.20135 0.19314 0.09858

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.426
C2 0.000 0.000 -1.388
C3 0.000 1.145 0.721
C4 0.000 -1.145 0.721
C5 0.000 1.197 -0.674
C6 0.000 -1.197 -0.674
H7 0.000 0.000 -2.470
H8 0.000 2.059 1.304
H9 0.000 -2.059 1.304
H10 0.000 2.152 -1.182
H11 0.000 -2.152 -1.182

Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
N12.81391.34461.34462.41722.41723.89662.06252.06253.38143.3814
C22.81392.39912.39911.39391.39391.08273.38893.38892.16222.1622
C31.34462.39912.28941.39542.72553.39021.08443.25622.15293.8066
C41.34462.39912.28942.72551.39543.39023.25621.08443.80662.1529
C52.41721.39391.39542.72552.39422.15892.15743.80961.08193.3878
C62.41721.39392.72551.39542.39422.15893.80962.15743.38781.0819
H73.89661.08273.39023.39022.15892.15894.29944.29942.50862.5086
H82.06253.38891.08443.25622.15743.80964.29944.11772.48764.8902
H92.06253.38893.25621.08443.80962.15744.29944.11774.89022.4876
H103.38142.16222.15293.80661.08193.38782.50862.48764.89024.3047
H113.38142.16223.80662.15293.38781.08192.50864.89022.48764.3047

picture of Pyridine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C5 123.801 N1 C3 H8 115.810
N1 C4 C6 123.801 N1 C4 H9 115.810
C2 C5 C3 118.659 C2 C5 H10 121.181
C2 C6 C4 118.659 C2 C6 H11 121.181
C3 N1 C4 116.706 C3 C5 H10 120.160
C4 C6 H11 120.160 C5 C2 C6 118.375
C5 C2 H7 120.812 C5 C3 H8 120.389
C6 C2 H7 120.812 C6 C4 H9 120.389
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability