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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-134.795780
Energy at 298.15K-134.804013
HF Energy-134.258708
Nuclear repulsion energy84.350560
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(2df,p)
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' 3591 3392 1.18      
2 A' 3198 3020 24.26      
3 A' 3145 2971 42.44      
4 A' 3035 2867 85.56      
5 A' 1551 1465 1.49      
6 A' 1532 1447 11.16      
7 A' 1494 1411 0.40      
8 A' 1291 1220 0.44      
9 A' 1214 1146 6.97      
10 A' 974 920 1.41      
11 A' 817 772 107.75      
12 A' 391 369 5.26      
13 A' 284 269 2.26      
14 A" 3197 3020 13.91      
15 A" 3147 2973 14.22      
16 A" 3034 2866 37.18      
17 A" 1545 1460 9.09      
18 A" 1517 1433 4.93      
19 A" 1489 1407 5.23      
20 A" 1463 1382 1.35      
21 A" 1203 1137 26.57      
22 A" 1119 1057 0.22      
23 A" 1047 989 8.97      
24 A" 242 229 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 20761.1 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 19608.8 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(2df,p)
ABC
1.14030 0.31579 0.27761

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.589 0.000
H2 -0.790 1.186 0.000
C3 0.027 -0.223 1.202
C4 0.027 -0.223 -1.202
H5 -0.794 -0.956 1.255
H6 -0.794 -0.956 -1.255
H7 0.966 -0.779 1.258
H8 0.966 -0.779 -1.258
H9 -0.031 0.420 2.081
H10 -0.031 0.420 -2.081

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01161.45121.45122.15322.15322.08262.08262.08852.0885
H21.01162.02452.02452.48232.48232.92012.92012.34342.3434
C31.45122.02452.40441.10132.69211.09252.69171.09083.3461
C41.45122.02452.40442.69211.10132.69171.09253.34611.0908
H52.15322.48231.10132.69212.50981.76873.07321.77703.6882
H62.15322.48232.69211.10132.50983.07321.76873.68821.7770
H72.08262.92011.09252.69171.76873.07322.51681.76323.6855
H82.08262.92012.69171.09253.07321.76872.51683.68551.7632
H92.08852.34341.09083.34611.77703.68821.76323.68554.1616
H102.08852.34343.34611.09083.68821.77703.68551.76324.1616

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.344 N1 C3 H7 109.102
N1 C3 H9 109.679 N1 C4 H6 114.344
N1 C4 H8 109.102 N1 C4 H10 109.679
H2 N1 C3 109.277 H2 N1 C4 109.277
C3 N1 C4 111.880 H5 C3 H7 107.455
H5 C3 H9 108.322 H6 C4 H8 107.455
H6 C4 H10 108.322 H7 C3 H9 107.723
H8 C4 H10 107.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability