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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-208.835959
Energy at 298.15K-208.841732
HF Energy-208.059571
Nuclear repulsion energy121.839784
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/cc-pVTZ
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 3780 3589 46.27      
2 A 3631 3448 45.36      
3 A 3212 3049 4.02      
4 A 3176 3015 8.27      
5 A 3091 2935 5.29      
6 A 1795 1704 293.53      
7 A 1625 1543 98.02      
8 A 1506 1430 8.21      
9 A 1489 1414 9.96      
10 A 1413 1341 100.44      
11 A 1351 1283 72.24      
12 A 1127 1070 0.21      
13 A 1060 1006 2.54      
14 A 986 936 9.85      
15 A 862 819 2.30      
16 A 653 620 9.03      
17 A 553 525 16.24      
18 A 518 492 5.77      
19 A 422 401 3.55      
20 A 214 204 204.26      
21 A 59 56 2.59      

Unscaled Zero Point Vibrational Energy (zpe) 16261.1 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 15439.9 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/cc-pVTZ
ABC
0.35972 0.31283 0.17279

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.362 -0.310 -0.000
C2 -0.077 0.150 -0.010
N3 -1.000 -0.858 -0.033
O4 -0.397 1.327 0.005
H5 1.975 0.454 -0.467
H6 1.688 -0.426 1.032
H7 1.497 -1.258 -0.515
H8 -1.964 -0.608 0.100
H9 -0.728 -1.813 0.101

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51092.42502.40231.08451.08911.08753.34042.5762
C21.51091.36671.21932.12412.12952.17172.03582.0707
N32.42501.36672.26663.27982.92362.57421.00451.0017
O42.40231.21932.26662.57072.91133.24612.49103.1581
H51.08452.12413.27982.57071.76201.77794.11803.5726
H61.08912.12952.92362.91131.76201.76723.77322.9372
H71.08752.17172.57423.24611.77791.76723.57442.3742
H83.34042.03581.00452.49104.11803.77323.57441.7258
H92.57622.07071.00173.15813.57262.93722.37421.7258

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.758 C1 C2 O4 122.901
C2 C1 H5 108.738 C2 C1 H6 108.894
C2 C1 H7 112.366 C2 N3 H8 117.494
C2 N3 H9 121.153 N3 C2 O4 122.340
H5 C1 H6 108.316 H5 C1 H7 109.881
H6 C1 H7 108.561 H8 N3 H9 118.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability