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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-208.646119
Energy at 298.15K-208.652044
HF Energy-207.994493
Nuclear repulsion energy121.350976
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/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 3814 3582 50.32      
2 A 3664 3442 46.28      
3 A 3263 3065 4.23      
4 A 3229 3032 9.43      
5 A 3135 2944 6.61      
6 A 1784 1675 355.26      
7 A 1666 1565 88.90      
8 A 1536 1443 8.73      
9 A 1524 1431 10.05      
10 A 1450 1362 74.70      
11 A 1378 1294 116.99      
12 A 1149 1079 0.48      
13 A 1080 1015 1.75      
14 A 1009 947 12.68      
15 A 874 821 1.93      
16 A 645 606 14.08      
17 A 555 521 18.61      
18 A 514 483 14.37      
19 A 431 405 4.55      
20 A 318 299 244.87      
21 A 67 63 2.83      

Unscaled Zero Point Vibrational Energy (zpe) 16541.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 15536.1 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/6-31+G**
ABC
0.35714 0.31019 0.17147

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.365 -0.319 0.000
C2 0.073 0.145 -0.009
N3 1.012 -0.854 -0.041
O4 0.388 1.335 0.007
H5 -1.973 0.430 -0.495
H6 -1.492 -1.280 -0.493
H7 -1.702 -0.408 1.032
H8 1.971 -0.587 0.115
H9 0.758 -1.811 0.131

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51122.43732.41071.08491.08771.08913.34902.5977
C21.51121.37131.23172.12232.17142.13102.03802.0765
N32.43731.37132.27693.28172.58082.95291.00741.0050
O42.41071.23172.27692.57793.25992.90832.49233.1700
H51.08492.12233.28172.57791.77701.76304.11883.5878
H61.08772.17142.58083.25991.77701.76983.58432.3946
H71.08912.13102.95292.90831.76301.76983.79032.9719
H83.34902.03801.00742.49234.11883.58433.79031.7236
H92.59772.07651.00503.17003.58782.39462.97191.7236

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 115.378 C1 C2 O4 122.691
C2 C1 H5 108.557 C2 C1 H6 112.311
C2 C1 H7 108.988 C2 N3 H8 117.086
C2 N3 H9 121.046 N3 C2 O4 121.931
H5 C1 H6 109.754 H5 C1 H7 108.370
H6 C1 H7 108.782 H8 N3 H9 117.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability