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All results from a given calculation for C5H5N (Pyridine)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-247.524427
Energy at 298.15K-247.530514
HF Energy-246.712211
Nuclear repulsion energy204.458305
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/cc-pVDZ
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 3248 3094 4.20      
2 A1 3224 3071 5.50      
3 A1 3204 3052 6.13      
4 A1 1641 1563 13.79      
5 A1 1506 1434 3.60      
6 A1 1239 1180 1.10      
7 A1 1091 1039 4.60      
8 A1 1044 995 4.37      
9 A1 1007 959 7.40      
10 A1 599 571 4.11      
11 A2 984 937 0.00      
12 A2 901 858 0.00      
13 A2 380 362 0.00      
14 B1 986 939 0.07      
15 B1 943 898 0.11      
16 B1 742 706 28.30      
17 B1 714 680 32.59      
18 B1 407 388 3.08      
19 B2 3240 3087 20.03      
20 B2 3203 3051 22.10      
21 B2 1629 1552 2.86      
22 B2 1473 1403 18.54      
23 B2 1409 1342 3.43      
24 B2 1370 1305 0.02      
25 B2 1164 1109 1.06      
26 B2 1078 1027 0.08      
27 B2 655 624 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 19540.0 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 18611.9 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 MP2/cc-pVDZ
ABC
0.19952 0.19022 0.09738

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.437
C2 0.000 0.000 -1.399
C3 0.000 1.147 0.726
C4 0.000 -1.147 0.726
C5 0.000 1.203 -0.678
C6 0.000 -1.203 -0.678
H7 0.000 0.000 -2.494
H8 0.000 2.073 1.314
H9 0.000 -2.073 1.314
H10 0.000 2.171 -1.189
H11 0.000 -2.171 -1.189

Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
N12.83621.34931.34932.43322.43323.93142.07702.07703.40763.4076
C22.83622.41492.41491.40311.40311.09523.41453.41452.18132.1813
C31.34932.41492.29371.40502.73763.41861.09723.27342.17213.8312
C41.34932.41492.29372.73761.40503.41863.27341.09723.83122.1721
C52.43321.40311.40502.73762.40682.17912.17323.83451.09473.4132
C62.43321.40312.73761.40502.40682.17913.83452.17323.41321.0947
H73.93141.09523.41863.41862.17912.17914.33604.33602.53322.5332
H82.07703.41451.09723.27342.17323.83454.33604.14672.50504.9276
H92.07703.41453.27341.09723.83452.17324.33604.14674.92762.5050
H103.40762.18132.17213.83121.09473.41322.53322.50504.92764.3424
H113.40762.18133.83122.17213.41321.09472.53324.92762.50504.3424

picture of Pyridine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C5 124.102 N1 C3 H8 115.818
N1 C4 C6 124.102 N1 C4 H9 115.818
C2 C5 C3 118.635 C2 C5 H10 121.197
C2 C6 C4 118.635 C2 C6 H11 121.197
C3 N1 C4 116.410 C3 C5 H10 120.168
C4 C6 H11 120.168 C5 C2 C6 118.116
C5 C2 H7 120.942 C5 C3 H8 120.080
C6 C2 H7 120.942 C6 C4 H9 120.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability