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: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-134.772576
Energy at 298.15K-134.780798
HF Energy-134.277403
Nuclear repulsion energy84.207542
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 MP2/6-311G**
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' 3571 3393 0.10      
2 A' 3167 3010 36.85      
3 A' 3114 2959 55.44      
4 A' 2998 2849 126.57      
5 A' 1542 1466 1.84      
6 A' 1517 1441 11.16      
7 A' 1487 1413 1.16      
8 A' 1290 1225 0.66      
9 A' 1212 1152 9.84      
10 A' 971 922 1.40      
11 A' 837 795 111.11      
12 A' 392 373 3.96      
13 A' 281 267 2.56      
14 A" 3167 3009 20.29      
15 A" 3116 2961 20.12      
16 A" 2997 2847 43.90      
17 A" 1537 1460 11.07      
18 A" 1504 1429 4.28      
19 A" 1489 1415 5.44      
20 A" 1458 1385 0.67      
21 A" 1200 1141 28.04      
22 A" 1117 1062 0.26      
23 A" 1043 991 6.64      
24 A" 228 217 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 20616.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 19590.0 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 MP2/6-311G**
ABC
1.13679 0.31465 0.27684

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.598 0.000
H2 -0.815 1.162 0.000
C3 0.028 -0.225 1.203
C4 0.028 -0.225 -1.203
H5 -0.792 -0.963 1.238
H6 -0.792 -0.963 -1.238
H7 0.973 -0.774 1.260
H8 0.973 -0.774 -1.260
H9 -0.041 0.415 2.086
H10 -0.041 0.415 -2.086

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01471.45791.45792.15472.15472.08882.08882.09562.0956
H21.01472.02082.02082.45962.45962.92142.92142.34752.3475
C31.45792.02082.40671.10382.67931.09432.69491.09293.3523
C41.45792.02082.40672.67931.10382.69491.09433.35231.0929
H52.15472.45961.10382.67932.47641.77513.06461.78393.6765
H62.15472.45962.67931.10382.47643.06461.77513.67651.7839
H72.08882.92141.09432.69491.77513.06462.52001.76793.6934
H82.08882.92142.69491.09433.06461.77512.52003.69341.7679
H92.09562.34751.09293.35231.78393.67651.76793.69344.1730
H102.09562.34753.35231.09293.67651.78393.69341.76794.1730

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.799 N1 C3 H7 109.026
N1 C3 H9 109.657 N1 C4 H6 113.799
N1 C4 H8 109.026 N1 C4 H10 109.657
H2 N1 C3 108.287 H2 N1 C4 108.287
C3 N1 C4 111.261 H5 C3 H7 107.716
H5 C3 H9 108.603 H6 C4 H8 107.716
H6 C4 H10 108.603 H7 C3 H9 107.863
H8 C4 H10 107.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability