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All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-246.212966
Energy at 298.15K-246.218732
HF Energy-245.713211
Nuclear repulsion energy160.322112
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 MP2/6-31G
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 3760 3597 35.46      
2 A 3614 3458 56.98      
3 A 3280 3139 6.71      
4 A 3185 3047 8.83      
5 A 3166 3029 12.08      
6 A 1728 1653 213.73      
7 A 1696 1623 1.91      
8 A 1668 1596 76.32      
9 A 1500 1435 62.05      
10 A 1386 1326 73.27      
11 A 1339 1281 107.15      
12 A 1130 1082 2.91      
13 A 1081 1034 6.80      
14 A 1010 966 52.92      
15 A 966 924 12.82      
16 A 824 788 3.73      
17 A 774 741 38.46      
18 A 621 594 8.11      
19 A 614 588 82.05      
20 A 474 454 4.93      
21 A 469 449 100.65      
22 A 374 358 215.23      
23 A 283 270 7.91      
24 A 83 80 5.47      

Unscaled Zero Point Vibrational Energy (zpe) 17511.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 16755.3 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 MP2/6-31G
ABC
0.34340 0.13729 0.09808

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.806 -0.660 0.001
C2 -0.479 0.119 0.000
N3 -1.631 -0.648 -0.001
O4 -0.519 1.384 0.001
C5 2.002 -0.031 -0.001
H6 0.749 -1.752 0.004
H7 -2.524 -0.174 -0.001
H8 -1.616 -1.657 -0.002
H9 2.048 1.057 -0.003
H10 2.941 -0.580 -0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 C5 H6 H7 H8 H9 H10
C11.50302.43682.43631.35121.09293.36542.61912.11962.1370
C21.50301.38301.26632.48592.23732.06542.10802.69643.4915
N32.43681.38302.31613.68462.62301.01111.00924.05494.5727
O42.43631.26632.31612.89123.38242.53943.23282.58813.9791
C51.35122.48593.68462.89122.12844.52823.96631.08941.0881
H61.09292.23732.62303.38242.12843.63312.36663.09492.4862
H73.36542.06541.01112.53944.52823.63311.73864.73535.4806
H82.61912.10801.00923.23283.96632.36661.73864.55994.6830
H92.11962.69644.05492.58811.08943.09494.73534.55991.8650
H102.13703.49154.57273.97911.08812.48625.48064.68301.8650

picture of Acrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 115.150 C1 C2 O4 122.998
C1 C5 H9 120.182 C1 C5 H10 121.973
C2 C1 C5 121.054 C2 C1 H6 118.196
C2 N3 H7 118.427 C2 N3 H8 122.807
N3 C2 O4 121.852 C5 C1 H6 120.750
H7 N3 H8 118.766 H9 C5 H10 117.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability