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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-207.223556
Energy at 298.15K-207.229630
HF Energy-206.812245
Nuclear repulsion energy119.943529
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 MP2/3-21G*
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 3708 3527 29.09      
2 A 3569 3395 35.40      
3 A 3208 3052 5.80      
4 A 3164 3010 12.09      
5 A 3097 2946 5.31      
6 A 1744 1659 200.19      
7 A 1703 1620 30.19      
8 A 1591 1514 8.84      
9 A 1576 1499 16.66      
10 A 1461 1390 23.18      
11 A 1348 1282 182.61      
12 A 1150 1094 0.36      
13 A 1113 1058 7.88      
14 A 1014 964 15.55      
15 A 812 773 2.35      
16 A 661 628 45.16      
17 A 546 519 10.76      
18 A 541 514 42.88      
19 A 420 400 2.62      
20 A 386 367 268.58      
21 A 112 106 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 16460.9 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 15659.2 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 MP2/3-21G*
ABC
0.34385 0.30658 0.16722

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.394 -0.251 0.000
C2 -0.088 0.154 -0.000
N3 -0.950 -0.927 -0.000
O4 -0.483 1.341 -0.000
H5 1.990 0.662 -0.000
H6 1.629 -0.843 0.891
H7 1.629 -0.844 -0.890
H8 -1.947 -0.752 0.000
H9 -0.621 -1.882 -0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.53662.43912.46111.09061.09511.09513.37812.5919
C21.53661.38231.25032.13942.17682.17682.06772.1045
N32.43911.38232.31493.34172.73002.72961.01241.0099
O42.46111.25032.31492.56453.16613.16642.55363.2252
H51.09062.13943.34172.56451.78601.78604.18313.6453
H61.09512.17682.73003.16611.78601.78133.68672.6338
H71.09512.17682.72963.16641.78601.78133.68662.6331
H83.37812.06771.01242.55364.18313.68673.68661.7421
H92.59192.10451.00993.22523.64532.63382.63311.7421

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 113.254 C1 C2 O4 123.706
C2 C1 H5 107.835 C2 C1 H6 110.486
C2 C1 H7 110.487 C2 N3 H8 118.595
C2 N3 H9 122.446 N3 C2 O4 123.040
H5 C1 H6 109.591 H5 C1 H7 109.590
H6 C1 H7 108.838 H8 N3 H9 118.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability