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All results from a given calculation for C5H5N (Pyridine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-40.825900
Energy at 298.15K-40.831783
HF Energy-40.030222
Nuclear repulsion energy103.547439
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/CEP-121G*
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 3228 3076 6.61      
2 A1 3206 3055 10.30      
3 A1 3194 3043 3.12      
4 A1 1620 1544 14.67      
5 A1 1504 1433 3.80      
6 A1 1241 1182 1.83      
7 A1 1088 1037 5.30      
8 A1 1038 989 7.09      
9 A1 992 946 4.33      
10 A1 600 571 3.48      
11 A2 890 848 0.00      
12 A2 857 817 0.00      
13 A2 357 340 0.00      
14 B1 895 853 0.17      
15 B1 871 830 0.09      
16 B1 726 692 93.81      
17 B1 630 600 1.68      
18 B1 373 355 3.67      
19 B2 3222 3070 33.19      
20 B2 3194 3043 22.58      
21 B2 1612 1536 2.47      
22 B2 1466 1397 23.98      
23 B2 1385 1320 0.24      
24 B2 1375 1310 0.43      
25 B2 1174 1119 1.33      
26 B2 1071 1021 0.04      
27 B2 653 622 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 19231.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 18323.3 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/CEP-121G*
ABC
0.19868 0.18988 0.09709

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.446
C2 0.000 0.000 -1.392
C3 0.000 1.153 0.736
C4 0.000 -1.153 0.736
C5 0.000 1.205 -0.670
C6 0.000 -1.205 -0.670
H7 0.000 0.000 -2.481
H8 0.000 2.069 1.326
H9 0.000 -2.069 1.326
H10 0.000 2.167 -1.179
H11 0.000 -2.167 -1.179

Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11
N12.83881.35391.35392.43592.43593.92752.07272.07273.40413.4041
C22.83882.42042.42041.40501.40501.08873.41603.41602.17792.1779
C31.35392.42042.30511.40732.74543.41731.09003.27532.16683.8324
C41.35392.42042.30512.74541.40733.41733.27531.09003.83242.1668
C52.43591.40501.40732.74542.41072.17522.17493.83491.08803.4108
C62.43591.40502.74541.40732.41072.17523.83492.17493.41081.0880
H73.92751.08873.41733.41732.17522.17524.33284.33282.52872.5287
H82.07273.41601.09003.27532.17493.83494.33284.13842.50614.9214
H92.07273.41603.27531.09003.83492.17494.33284.13844.92142.5061
H103.40412.17792.16683.83241.08803.41082.52872.50614.92144.3348
H113.40412.17793.83242.16683.41081.08802.52874.92142.50614.3348

picture of Pyridine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C5 123.798 N1 C3 H8 115.597
N1 C4 C6 123.798 N1 C4 H9 115.597
C2 C5 C3 118.773 C2 C5 H10 121.236
C2 C6 C4 118.773 C2 C6 H11 121.236
C3 N1 C4 116.701 C3 C5 H10 119.991
C4 C6 H11 119.991 C5 C2 C6 118.155
C5 C2 H7 120.923 C5 C3 H8 120.605
C6 C2 H7 120.923 C6 C4 H9 120.605
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability