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All results from a given calculation for CH3NHCH3 (Dimethylamine)

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 CS 1A'
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-134.727228
Energy at 298.15K-134.735477
HF Energy-134.250363
Nuclear repulsion energy83.989479
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' 3546 3370 0.12      
2 A' 3186 3028 32.70      
3 A' 3129 2974 59.65      
4 A' 3009 2859 118.34      
5 A' 1521 1446 1.15      
6 A' 1501 1426 10.89      
7 A' 1472 1399 0.86      
8 A' 1280 1216 0.48      
9 A' 1202 1142 10.81      
10 A' 977 928 1.93      
11 A' 841 799 104.22      
12 A' 393 373 4.04      
13 A' 289 275 2.36      
14 A" 3186 3028 19.76      
15 A" 3132 2976 19.11      
16 A" 3006 2857 46.68      
17 A" 1522 1446 11.30      
18 A" 1488 1414 5.46      
19 A" 1477 1403 4.90      
20 A" 1441 1369 3.92      
21 A" 1210 1150 26.86      
22 A" 1107 1052 0.67      
23 A" 1035 984 6.58      
24 A" 244 232 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 20595.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 19573.8 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=FULL/cc-pVDZ
ABC
1.12683 0.31432 0.27650

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.601 0.000
H2 -0.830 1.155 0.000
C3 0.028 -0.224 1.202
C4 0.028 -0.224 -1.202
H5 -0.792 -0.974 1.241
H6 -0.792 -0.974 -1.241
H7 0.981 -0.776 1.262
H8 0.981 -0.776 -1.262
H9 -0.044 0.415 2.095
H10 -0.044 0.415 -2.095

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02201.45781.45782.16652.16652.09652.09652.10402.1040
H21.02202.02102.02102.46472.46472.93302.93302.35652.3565
C31.45782.02102.40361.11212.68371.10252.69841.10083.3587
C41.45782.02102.40362.68371.11212.69841.10253.35871.1008
H52.16652.46471.11212.68372.48181.78443.07371.79443.6901
H62.16652.46472.68371.11212.48183.07371.78443.69011.7944
H72.09652.93301.10252.69841.78443.07372.52371.77853.7061
H82.09652.93302.69841.10253.07371.78442.52373.70611.7785
H92.10402.35651.10083.35871.79443.69011.77853.70614.1892
H102.10402.35653.35871.10083.69011.79443.70611.77854.1892

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.246 N1 C3 H7 109.150
N1 C3 H9 109.853 N1 C4 H6 114.246
N1 C4 H8 109.150 N1 C4 H10 109.853
H2 N1 C3 107.876 H2 N1 C4 107.876
C3 N1 C4 111.047 H5 C3 H7 107.361
H5 C3 H9 108.363 H6 C4 H8 107.361
H6 C4 H10 108.363 H7 C3 H9 107.645
H8 C4 H10 107.645
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability