return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-208.629909
Energy at 298.15K-208.635906
HF Energy-207.994655
Nuclear repulsion energy121.034863
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=FULL/cc-pVDZ
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 3751 3565 33.18      
2 A 3608 3429 30.83      
3 A 3240 3079 3.80      
4 A 3193 3035 8.34      
5 A 3099 2946 6.07      
6 A 1828 1738 245.27      
7 A 1623 1542 90.89      
8 A 1486 1413 8.29      
9 A 1474 1401 9.00      
10 A 1416 1346 115.98      
11 A 1341 1275 51.75      
12 A 1143 1086 0.68      
13 A 1051 999 3.99      
14 A 980 931 7.08      
15 A 869 826 3.09      
16 A 636 604 27.46      
17 A 560 532 20.73      
18 A 512 486 30.07      
19 A 423 402 31.17      
20 A 383 364 177.71      
21 A 77 73 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 16345.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15535.1 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 MP2=FULL/cc-pVDZ
ABC
0.35427 0.30943 0.17098

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.376 -0.279 -0.001
C2 0.081 0.155 -0.002
N3 0.980 -0.892 -0.068
O4 0.437 1.325 0.010
H5 -2.012 0.606 -0.122
H6 -1.572 -0.995 -0.813
H7 -1.624 -0.770 0.954
H8 1.941 -0.646 0.148
H9 0.680 -1.809 0.243

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51982.43512.42031.09661.10081.10243.34002.5743
C21.51981.38211.22282.14422.17072.16262.03062.0680
N32.43511.38212.28413.34662.66042.79961.01531.0130
O42.42031.22282.28412.55593.17753.08682.48243.1517
H51.09662.14423.34662.55591.79861.79024.15503.6349
H61.10082.17072.66043.17751.79861.78243.65852.6170
H71.10242.16262.79963.08681.79021.78243.65662.6251
H83.34002.03061.01532.48244.15503.65853.65661.7181
H92.57432.06801.01303.15173.63492.61702.62511.7181

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.020 C1 C2 O4 123.529
C2 C1 H5 109.000 C2 C1 H6 110.843
C2 C1 H7 110.107 C2 N3 H8 114.912
C2 N3 H9 118.598 N3 C2 O4 122.412
H5 C1 H6 109.865 H5 C1 H7 109.001
H6 C1 H7 107.999 H8 N3 H9 115.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability