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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-208.886877
Energy at 298.15K-208.880479
Nuclear repulsion energy122.728946
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 CBS-Q
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 3982 3982 51.31      
2 A 3853 3853 49.94      
3 A 3326 3326 10.87      
4 A 3264 3264 20.45      
5 A 3200 3200 9.24      
6 A 1982 1982 466.29      
7 A 1805 1805 120.96      
8 A 1619 1619 6.84      
9 A 1609 1609 9.08      
10 A 1550 1550 85.82      
11 A 1453 1453 141.66      
12 A 1236 1236 0.84      
13 A 1162 1162 9.33      
14 A 1069 1069 14.85      
15 A 910 910 0.36      
16 A 699 699 25.37      
17 A 599 599 21.40      
18 A 561 561 5.01      
19 A 445 445 3.69      
20 A 128 128 306.81      
21 A 28 28 5.21      

Unscaled Zero Point Vibrational Energy (zpe) 17239.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17239.1 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 CBS-Q
See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.363 -0.308 -0.000
C2 0.080 0.157 -0.004
N3 1.001 -0.843 -0.015
O4 0.391 1.309 0.003
H5 -2.010 0.553 -0.105
H6 -1.550 -1.006 -0.813
H7 -1.591 -0.814 0.936
H8 1.962 -0.599 0.040
H9 0.749 -1.799 0.049

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51612.42332.38531.08241.08771.08843.33762.5859
C21.51611.35891.19342.12982.15982.14892.02822.0681
N32.42331.35892.23693.31982.67762.76060.99330.9912
O42.38531.19342.23692.51893.12903.05042.47193.1295
H51.08242.12983.31982.51891.77321.76904.13803.6293
H61.08772.15982.67763.12901.77321.76043.63712.5808
H71.08842.14892.76063.05041.76901.76043.67012.6893
H83.33762.02820.99332.47194.13803.63713.67011.7066
H92.58592.06810.99123.12953.62932.58082.68931.7066

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.781 C1 C2 O4 122.929
C2 C1 H5 108.951 C2 C1 H6 111.024
C2 C1 H7 110.111 C2 N3 H8 118.306
C2 N3 H9 122.517 N3 C2 O4 122.290
H5 C1 H6 109.587 H5 C1 H7 109.152
H6 C1 H7 107.990 H8 N3 H9 118.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability