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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: CISD/3-21G

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/3-21G
 hartrees
Energy at 0K-133.790589
Energy at 298.15K-133.798805
Nuclear repulsion energy83.090964
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/3-21G
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' 3505 3300        
2 A' 3160 2974        
3 A' 3119 2936        
4 A' 3009 2833        
5 A' 1631 1535        
6 A' 1605 1511        
7 A' 1550 1459        
8 A' 1312 1235        
9 A' 1235 1163        
10 A' 944 889        
11 A' 747 703        
12 A' 391 368        
13 A' 266 250        
14 A" 3158 2973        
15 A" 3116 2933        
16 A" 3004 2827        
17 A" 1624 1529        
18 A" 1595 1501        
19 A" 1563 1471        
20 A" 1524 1435        
21 A" 1178 1109        
22 A" 1133 1066        
23 A" 1067 1005        
24 A" 255 240        

Unscaled Zero Point Vibrational Energy (zpe) 20845.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 19621.8 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 CISD/3-21G
ABC
1.12672 0.30186 0.26567

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.593 0.000
H2 -0.761 1.242 0.000
C3 0.026 -0.230 1.235
C4 0.026 -0.230 -1.235
H5 -0.812 -0.946 1.297
H6 -0.812 -0.946 -1.297
H7 0.959 -0.799 1.272
H8 0.959 -0.799 -1.272
H9 -0.010 0.429 2.106
H10 -0.010 0.429 -2.106

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01951.48411.48412.18012.18012.10432.10432.11242.1124
H21.01952.07602.07602.54362.54362.95672.95672.37902.3790
C31.48412.07602.46911.10322.76091.09382.73441.09313.4049
C41.48412.07602.46912.76091.10322.73441.09383.40491.0931
H52.18012.54361.10322.76092.59431.77693.12361.78533.7567
H62.18012.54362.76091.10322.59433.12361.77693.75671.7853
H72.10432.95671.09382.73441.77693.12362.54381.77253.7222
H82.10432.95672.73441.09383.12361.77692.54383.72221.7725
H92.11242.37901.09313.40491.78533.75671.77253.72224.2115
H102.11242.37903.40491.09313.75671.78533.72221.77254.2115

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.031 N1 C3 H7 108.486
N1 C3 H9 109.165 N1 C4 H6 114.031
N1 C4 H8 108.486 N1 C4 H10 109.165
H2 N1 C3 110.659 H2 N1 C4 110.659
C3 N1 C4 112.581 H5 C3 H7 107.955
H5 C3 H9 108.757 H6 C4 H8 107.955
H6 C4 H10 108.757 H7 C3 H9 108.301
H8 C4 H10 108.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability