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: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-134.717113
Energy at 298.15K-134.725354
HF Energy-134.237655
Nuclear repulsion energy84.014380
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 CCSD=FULL/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' 3514 3337 0.96      
2 A' 3151 2993 39.54      
3 A' 3104 2949 53.90      
4 A' 2997 2847 117.24      
5 A' 1568 1489 1.04      
6 A' 1549 1472 9.91      
7 A' 1518 1441 0.71      
8 A' 1306 1241 1.05      
9 A' 1229 1167 9.26      
10 A' 974 925 0.77      
11 A' 837 795 122.64      
12 A' 401 381 5.47      
13 A' 284 270 3.01      
14 A" 3150 2992 23.29      
15 A" 3104 2948 23.01      
16 A" 2993 2842 35.87      
17 A" 1564 1486 11.57      
18 A" 1536 1459 3.19      
19 A" 1529 1452 7.71      
20 A" 1488 1413 0.97      
21 A" 1213 1152 27.92      
22 A" 1127 1070 0.57      
23 A" 1056 1003 8.71      
24 A" 242 230 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20716.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 19676.5 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 CCSD=FULL/6-31G*
ABC
1.13923 0.31217 0.27506

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.789 1.194 0.000
C3 0.027 -0.224 1.210
C4 0.027 -0.224 -1.210
H5 -0.802 -0.954 1.268
H6 -0.802 -0.954 -1.268
H7 0.968 -0.784 1.266
H8 0.968 -0.784 -1.266
H9 -0.026 0.431 2.087
H10 -0.026 0.431 -2.087

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01791.45581.45582.16062.16062.08982.08982.09352.0935
H21.01792.03472.03472.49482.49482.93372.93372.34982.3498
C31.45582.03472.41981.10672.71351.09722.70781.09593.3618
C41.45582.03472.41982.71351.10672.70781.09723.36181.0959
H52.16062.49481.10672.71352.53681.77893.09661.78673.7123
H62.16062.49482.71351.10672.53683.09661.77893.71231.7867
H72.08982.93371.09722.70781.77893.09662.53261.77163.7027
H82.08982.93372.70781.09723.09661.77892.53263.70271.7716
H92.09352.34981.09593.36181.78673.71231.77163.70274.1742
H102.09352.34983.36181.09593.71231.78673.70271.77164.1742

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.268 N1 C3 H7 109.077
N1 C3 H9 109.454 N1 C4 H6 114.268
N1 C4 H8 109.077 N1 C4 H10 109.454
H2 N1 C3 109.408 H2 N1 C4 109.408
C3 N1 C4 112.424 H5 C3 H7 107.643
H5 C3 H9 108.429 H6 C4 H8 107.643
H6 C4 H10 108.429 H7 C3 H9 107.769
H8 C4 H10 107.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability