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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-208.631256
Energy at 298.15K-208.637147
HF Energy-207.987698
Nuclear repulsion energy121.721928
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 MP3/6-31+G**
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 3853 3585 35.44      
2 A 3720 3461 37.77      
3 A 3279 3051 5.94      
4 A 3224 3000 12.01      
5 A 3146 2928 6.22      
6 A 1894 1763 307.53      
7 A 1691 1573 107.34      
8 A 1548 1441 7.62      
9 A 1543 1436 7.80      
10 A 1471 1369 85.75      
11 A 1395 1298 94.12      
12 A 1175 1093 0.53      
13 A 1093 1017 4.58      
14 A 1019 948 9.14      
15 A 882 820 1.38      
16 A 643 598 26.55      
17 A 567 528 20.29      
18 A 520 484 22.54      
19 A 427 398 6.59      
20 A 322 300 257.76      
21 A 36 33 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 16723.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 15561.4 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 MP3/6-31+G**
ABC
0.35998 0.31090 0.17244

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.369 -0.300 -0.000
C2 0.080 0.155 0.001
N3 0.993 -0.867 -0.032
O4 0.408 1.326 0.004
H5 -2.005 0.576 -0.057
H6 -1.567 -0.953 -0.849
H7 -1.595 -0.853 0.910
H8 1.961 -0.626 0.070
H9 0.723 -1.821 0.110

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51842.42882.40871.08381.08931.08963.34672.5892
C21.51841.37071.21622.12752.15962.15622.03832.0811
N32.42881.37072.26973.32672.68842.75421.00321.0015
O42.40871.21622.26972.52803.13453.09612.49543.1645
H51.08382.12753.32672.52801.77631.77424.14623.6355
H61.08932.15962.68843.13451.77631.76263.66072.6308
H71.08962.15622.75423.09611.77421.76263.66152.6367
H83.34672.03831.00322.49544.14623.66073.66151.7208
H92.58922.08111.00153.16453.63552.63082.63671.7208

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.330 C1 C2 O4 123.106
C2 C1 H5 108.541 C2 C1 H6 110.743
C2 C1 H7 110.463 C2 N3 H8 117.491
C2 N3 H9 121.858 N3 C2 O4 122.547
H5 C1 H6 109.653 H5 C1 H7 109.442
H6 C1 H7 107.988 H8 N3 H9 118.264
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability