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All results from a given calculation for C5H5N (Pyridine)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-247.564515
Energy at 298.15K-247.570540
HF Energy-246.738221
Nuclear repulsion energy205.472292
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 MP2/6-311G*
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 3237 3076 5.21      
2 A1 3213 3054 7.51      
3 A1 3198 3039 4.65      
4 A1 1637 1555 15.16      
5 A1 1517 1441 5.08      
6 A1 1251 1189 1.52      
7 A1 1098 1043 5.82      
8 A1 1046 994 5.82      
9 A1 1010 959 6.31      
10 A1 607 576 3.97      
11 A2 945 898 0.00      
12 A2 884 840 0.00      
13 A2 373 354 0.00      
14 B1 931 885 0.17      
15 B1 918 872 0.11      
16 B1 727 691 62.62      
17 B1 694 659 24.65      
18 B1 400 380 3.40      
19 B2 3230 3070 24.56      
20 B2 3197 3038 23.40      
21 B2 1627 1546 2.06      
22 B2 1479 1406 25.17      
23 B2 1396 1326 0.79      
24 B2 1385 1316 0.76      
25 B2 1184 1125 1.28      
26 B2 1082 1028 0.03      
27 B2 662 629 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 19461.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 18494.7 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 MP2/6-311G*
ABC
0.20116 0.19233 0.09832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.427
C2 0.000 0.000 -1.391
C3 0.000 1.144 0.723
C4 0.000 -1.144 0.723
C5 0.000 1.199 -0.675
C6 0.000 -1.199 -0.675
H7 0.000 0.000 -2.478
H8 0.000 2.060 1.310
H9 0.000 -2.060 1.310
H10 0.000 2.158 -1.183
H11 0.000 -2.158 -1.183

Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
N12.81831.34291.34292.41932.41933.90542.06352.06353.38693.3869
C22.81832.40412.40411.39661.39661.08713.39773.39772.16822.1682
C31.34292.40412.28741.39892.72773.39981.08853.25732.15963.8128
C41.34292.40412.28742.72771.39893.39983.25731.08853.81282.1596
C52.41931.39661.39892.72772.39722.16582.16393.81581.08613.3952
C62.41931.39662.72771.39892.39722.16583.81582.16393.39521.0861
H73.90541.08713.39983.39982.16582.16584.31274.31272.51702.5170
H82.06353.39771.08853.25732.16393.81584.31274.12042.49564.9004
H92.06353.39773.25731.08853.81582.16394.31274.12044.90042.4956
H103.38692.16822.15963.81281.08613.39522.51702.49564.90044.3164
H113.38692.16823.81282.15963.39521.08612.51704.90042.49564.3164

picture of Pyridine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C5 123.855 N1 C3 H8 115.750
N1 C4 C6 123.855 N1 C4 H9 115.750
C2 C5 C3 118.629 C2 C5 H10 121.193
C2 C6 C4 118.629 C2 C6 H11 121.193
C3 N1 C4 116.791 C3 C5 H10 120.178
C4 C6 H11 120.178 C5 C2 C6 118.242
C5 C2 H7 120.879 C5 C3 H8 120.396
C6 C2 H7 120.879 C6 C4 H9 120.396
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability