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All results from a given calculation for C5H5N (Pyridine)

using model chemistry: MP2/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-247.760123
Energy at 298.15K-247.766254
HF Energy-246.776342
Nuclear repulsion energy206.255132
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-pVTZ
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 3243 3079 3.71      
2 A1 3219 3057 4.10      
3 A1 3200 3039 3.34      
4 A1 1632 1550 14.43      
5 A1 1508 1432 3.27      
6 A1 1242 1180 1.68      
7 A1 1094 1038 3.84      
8 A1 1048 995 6.45      
9 A1 1009 958 5.78      
10 A1 602 571 4.46      
11 A2 998 948 0.00      
12 A2 906 860 0.00      
13 A2 383 363 0.00      
14 B1 1008 957 0.01      
15 B1 953 905 0.07      
16 B1 759 721 10.64      
17 B1 726 689 60.41      
18 B1 414 393 3.72      
19 B2 3236 3072 16.76      
20 B2 3199 3038 19.80      
21 B2 1622 1540 2.93      
22 B2 1475 1400 20.57      
23 B2 1402 1331 1.91      
24 B2 1379 1310 0.10      
25 B2 1171 1112 1.30      
26 B2 1079 1025 0.14      
27 B2 658 625 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 19581.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 18592.8 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-pVTZ
ABC
0.20242 0.19403 0.09907

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.417
C2 0.000 0.000 -1.384
C3 0.000 1.142 0.722
C4 0.000 -1.142 0.722
C5 0.000 1.196 -0.672
C6 0.000 -1.196 -0.672
H7 0.000 0.000 -2.465
H8 0.000 2.057 1.302
H9 0.000 -2.057 1.302
H10 0.000 2.150 -1.179
H11 0.000 -2.150 -1.179

Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
N12.80081.33721.33722.40682.40683.88252.06072.06073.37093.3709
C22.80082.39532.39531.39181.39181.08173.38333.38332.15952.1595
C31.33722.39532.28431.39432.72163.38561.08383.25182.15163.8014
C41.33722.39532.28432.72161.39433.38563.25181.08383.80142.1516
C52.40681.39181.39432.72162.39162.15592.15353.80511.08073.3839
C62.40681.39182.72161.39432.39162.15593.80512.15353.38391.0807
H73.88251.08173.38563.38562.15592.15594.29264.29262.50512.5051
H82.06073.38331.08383.25182.15353.80514.29264.11492.48314.8845
H92.06073.38333.25181.08383.80512.15354.29264.11494.88452.4831
H103.37092.15952.15163.80141.08073.38392.50512.48314.88454.2996
H113.37092.15953.80142.15163.38391.08072.50514.88452.48314.2996

picture of Pyridine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C5 123.538 N1 C3 H8 116.291
N1 C4 C6 123.538 N1 C4 H9 116.291
C2 C5 C3 118.572 C2 C5 H10 121.201
C2 C6 C4 118.572 C2 C6 H11 121.201
C3 N1 C4 117.332 C3 C5 H10 120.227
C4 C6 H11 120.227 C5 C2 C6 118.448
C5 C2 H7 120.776 C5 C3 H8 120.171
C6 C2 H7 120.776 C6 C4 H9 120.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability