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All results from a given calculation for CH3CONH2 (Acetamide)

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 C1 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-208.299135
Energy at 298.15K-208.305111
HF Energy-207.881865
Nuclear repulsion energy119.666875
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 A 3763 3600 33.95      
2 A 3617 3460 40.87      
3 A 3199 3061 6.24      
4 A 3147 3011 15.47      
5 A 3071 2938 8.70      
6 A 1727 1653 225.27      
7 A 1683 1611 65.17      
8 A 1559 1491 10.34      
9 A 1557 1490 18.86      
10 A 1469 1406 31.76      
11 A 1398 1338 170.80      
12 A 1147 1097 2.05      
13 A 1105 1058 4.80      
14 A 1028 984 12.98      
15 A 855 818 0.70      
16 A 638 610 63.60      
17 A 549 526 13.73      
18 A 533 510 66.62      
19 A 426 408 2.84      
20 A 389 372 272.45      
21 A 53 51 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 16455.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 15744.9 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 MP2/6-31G
ABC
0.34475 0.30370 0.16657

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.384 -0.311 -0.000
C2 -0.073 0.141 -0.000
N3 -1.012 -0.876 -0.000
O4 -0.408 1.360 0.000
H5 2.016 0.581 -0.000
H6 1.608 -0.914 0.891
H7 1.608 -0.915 -0.891
H8 -1.992 -0.629 -0.001
H9 -0.756 -1.852 0.002

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.52552.46132.45051.09371.09901.09903.39102.6369
C21.52551.38391.26432.13512.17572.17552.06792.1067
N32.46131.38392.31593.36032.76782.76731.01091.0090
O42.45051.26432.31592.54653.16703.16732.54273.2307
H51.09372.13513.36032.54651.78781.78794.18713.6886
H61.09902.17572.76783.16701.78781.78243.72012.6945
H71.09902.17552.76733.16731.78791.78243.71952.6956
H83.39102.06791.01092.54274.18713.72013.71951.7386
H92.63692.10671.00903.23073.68862.69452.69561.7386

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 115.470 C1 C2 O4 122.618
C2 C1 H5 108.077 C2 C1 H6 110.946
C2 C1 H7 110.933 C2 N3 H8 118.590
C2 N3 H9 122.609 N3 C2 O4 121.912
H5 C1 H6 109.238 H5 C1 H7 109.252
H6 C1 H7 108.369 H8 N3 H9 118.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability