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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-208.586462
Energy at 298.15K-208.592385
HF Energy-207.974403
Nuclear repulsion energy121.540340
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3768 3537 35.17      
2 A 3647 3423 38.31      
3 A 3238 3040 4.45      
4 A 3184 2988 9.63      
5 A 3112 2921 5.09      
6 A 1892 1776 307.54      
7 A 1685 1582 113.07      
8 A 1541 1447 9.86      
9 A 1538 1443 9.59      
10 A 1469 1379 98.55      
11 A 1397 1311 86.51      
12 A 1178 1106 0.37      
13 A 1095 1028 6.27      
14 A 1018 955 7.34      
15 A 883 829 1.32      
16 A 646 606 30.79      
17 A 569 534 21.39      
18 A 520 488 31.78      
19 A 429 403 11.48      
20 A 351 330 266.70      
21 A 43 40 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 16601.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 15582.4 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 MP3/6-31G*
ABC
0.35960 0.30993 0.17215

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.370 -0.300 -0.000
C2 0.076 0.151 0.002
N3 0.999 -0.865 -0.056
O4 0.407 1.323 0.009
H5 -2.008 0.583 -0.005
H6 -1.579 -0.912 -0.883
H7 -1.589 -0.901 0.889
H8 1.959 -0.600 0.111
H9 0.735 -1.803 0.206

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51552.43622.40731.08931.09421.09523.34472.5948
C21.51551.37411.21742.12872.15762.16082.03032.0722
N32.43621.37412.26773.33802.70802.75551.01001.0084
O42.40731.21742.26772.52653.12043.11582.47353.1489
H51.08932.12873.33802.52651.78551.78244.14163.6416
H61.09422.15762.70803.12041.78551.77193.68872.7087
H71.09522.16082.75553.11581.78241.77193.64482.5850
H83.34472.03031.01002.47354.14163.68873.64481.7179
H92.59482.07221.00843.14893.64162.70872.58501.7179

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.851 C1 C2 O4 123.119
C2 C1 H5 108.508 C2 C1 H6 110.494
C2 C1 H7 110.694 C2 N3 H8 115.934
C2 N3 H9 120.083 N3 C2 O4 121.986
H5 C1 H6 109.716 H5 C1 H7 109.361
H6 C1 H7 108.057 H8 N3 H9 116.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability