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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-134.652352
Energy at 298.15K-134.660627
HF Energy-134.238442
Nuclear repulsion energy84.331869
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 CISD/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' 3618 3350 0.34      
2 A' 3220 2981 42.14      
3 A' 3174 2938 57.46      
4 A' 3068 2840 120.92      
5 A' 1601 1483 1.13      
6 A' 1584 1466 9.90      
7 A' 1553 1438 0.85      
8 A' 1334 1235 0.68      
9 A' 1255 1162 10.94      
10 A' 993 919 2.37      
11 A' 845 782 126.73      
12 A' 406 376 6.01      
13 A' 286 265 3.17      
14 A" 3219 2980 24.85      
15 A" 3172 2937 23.99      
16 A" 3062 2835 37.63      
17 A" 1598 1480 12.74      
18 A" 1570 1453 2.65      
19 A" 1563 1447 9.41      
20 A" 1522 1409 1.07      
21 A" 1243 1150 30.79      
22 A" 1152 1067 0.37      
23 A" 1080 1000 8.87      
24 A" 243 225 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 21180.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 19608.7 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 CISD/6-31G*
ABC
1.15512 0.31334 0.27638

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.792 1.181 0.000
C3 0.027 -0.223 1.207
C4 0.027 -0.223 -1.207
H5 -0.797 -0.950 1.258
H6 -0.797 -0.950 -1.258
H7 0.964 -0.780 1.264
H8 0.964 -0.780 -1.264
H9 -0.030 0.426 2.081
H10 -0.030 0.426 -2.081

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01241.45341.45342.14982.14982.08392.08392.08802.0880
H21.01242.02482.02482.47412.47412.92022.92022.34152.3415
C31.45342.02482.41391.10012.69861.09142.70081.09013.3518
C41.45342.02482.41392.69861.10012.70081.09143.35181.0901
H52.14982.47411.10012.69862.51561.76993.08111.77723.6917
H62.14982.47412.69861.10012.51563.08111.76993.69171.7772
H72.08392.92021.09142.70081.76993.08112.52851.76293.6920
H82.08392.92022.70081.09143.08111.76992.52853.69201.7629
H92.08802.34151.09013.35181.77723.69171.76293.69204.1620
H102.08802.34153.35181.09013.69171.77723.69201.76294.1620

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.972 N1 C3 H7 109.123
N1 C3 H9 109.529 N1 C4 H6 113.972
N1 C4 H8 109.123 N1 C4 H10 109.529
H2 N1 C3 109.088 H2 N1 C4 109.088
C3 N1 C4 112.288 H5 C3 H7 107.728
H5 C3 H9 108.479 H6 C4 H8 107.728
H6 C4 H10 108.479 H7 C3 H9 107.826
H8 C4 H10 107.826
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability