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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-208.323019
Energy at 298.15K-208.328992
HF Energy-207.917006
Nuclear repulsion energy118.722538
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/SDD
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 3759 3628 35.53      
2 A 3600 3476 48.95      
3 A 3160 3050 15.17      
4 A 3142 3033 22.40      
5 A 3040 2934 12.98      
6 A 1700 1641 203.75      
7 A 1642 1585 142.44      
8 A 1533 1480 18.86      
9 A 1516 1463 13.73      
10 A 1460 1409 34.42      
11 A 1363 1316 195.16      
12 A 1139 1099 1.55      
13 A 1097 1059 6.10      
14 A 1015 979 17.86      
15 A 836 807 1.45      
16 A 662 639 97.16      
17 A 539 520 102.86      
18 A 521 503 20.67      
19 A 445 430 190.61      
20 A 425 410 3.88      
21 A 38 37 2.32      

Unscaled Zero Point Vibrational Energy (zpe) 16314.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 15748.3 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/SDD
ABC
0.34016 0.29764 0.16369

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.397 -0.316 0.001
C2 0.073 0.143 -0.007
N3 1.023 -0.883 0.000
O4 0.414 1.369 0.000
H5 -1.964 0.293 -0.721
H6 -1.505 -1.383 -0.257
H7 -1.825 -0.143 1.003
H8 2.008 -0.635 0.021
H9 0.761 -1.862 -0.011

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.54022.48562.47391.10111.10261.10333.42022.6555
C21.54021.39811.27252.16332.20892.16892.08572.1202
N32.48561.39812.33263.28962.58923.10831.01631.0135
O42.47391.27252.33262.70783.36452.88212.56023.2497
H51.10112.16333.28962.70781.79831.78394.14553.5463
H61.10262.20892.58923.36451.79831.79573.60232.3296
H71.10332.16893.10832.88211.78391.79573.98713.2667
H83.42022.08571.01632.56024.14553.60233.98711.7497
H92.65552.12021.01353.24973.54632.32963.26671.7497

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 115.453 C1 C2 O4 122.891
C2 C1 H5 108.841 C2 C1 H6 112.348
C2 C1 H7 109.146 C2 N3 H8 118.644
C2 N3 H9 122.271 N3 C2 O4 121.648
H5 C1 H6 109.386 H5 C1 H7 108.041
H6 C1 H7 108.985 H8 N3 H9 119.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability