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 CH3NHCH3 (Dimethylamine)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-134.695948
Energy at 298.15K-134.704194
HF Energy-134.237910
Nuclear repulsion energy84.080274
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3558 3339 0.43      
2 A' 3186 2990 36.81      
3 A' 3138 2945 53.06      
4 A' 3030 2844 110.22      
5 A' 1577 1480 1.29      
6 A' 1559 1463 10.76      
7 A' 1526 1432 0.74      
8 A' 1312 1232 1.03      
9 A' 1234 1158 9.25      
10 A' 980 920 1.10      
11 A' 841 789 122.80      
12 A' 403 378 5.58      
13 A' 283 266 3.00      
14 A" 3185 2990 21.47      
15 A" 3138 2946 20.70      
16 A" 3027 2841 34.94      
17 A" 1573 1476 11.90      
18 A" 1545 1450 3.51      
19 A" 1537 1442 7.47      
20 A" 1495 1403 0.60      
21 A" 1221 1146 27.55      
22 A" 1132 1062 0.55      
23 A" 1061 995 8.97      
24 A" 241 226 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20889.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 19606.8 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 MP3/6-31G*
ABC
1.14109 0.31246 0.27529

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.593 0.000
H2 -0.806 1.175 0.000
C3 0.028 -0.225 1.208
C4 0.028 -0.225 -1.208
H5 -0.795 -0.959 1.253
H6 -0.795 -0.959 -1.253
H7 0.972 -0.776 1.264
H8 0.972 -0.776 -1.264
H9 -0.036 0.423 2.086
H10 -0.036 0.423 -2.086

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01711.45921.45922.15772.15772.08922.08922.09432.0943
H21.01712.02892.02892.47512.47512.92722.92722.34772.3477
C31.45922.02892.41681.10362.69691.09472.70371.09343.3587
C41.45922.02892.41682.69691.10362.70371.09473.35871.0934
H52.15772.47511.10362.69692.50551.77623.08071.78423.6931
H62.15772.47512.69691.10362.50553.08071.77623.69311.7842
H72.08922.92721.09472.70371.77623.08072.52871.76943.6991
H82.08922.92722.70371.09473.08071.77622.52873.69911.7694
H92.09432.34771.09343.35871.78423.69311.76943.69914.1730
H102.09432.34773.35871.09343.69311.78423.69911.76944.1730

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.973 N1 C3 H7 108.940
N1 C3 H9 109.426 N1 C4 H6 113.973
N1 C4 H8 108.940 N1 C4 H10 109.426
H2 N1 C3 108.717 H2 N1 C4 108.717
C3 N1 C4 111.814 H5 C3 H7 107.799
H5 C3 H9 108.606 H6 C4 H8 107.799
H6 C4 H10 108.606 H7 C3 H9 107.923
H8 C4 H10 107.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability