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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-134.701820
Energy at 298.15K-134.710058
HF Energy-134.237663
Nuclear repulsion energy83.987265
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 CCD/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' 3528 3339 0.66      
2 A' 3161 2992 38.05      
3 A' 3114 2947 53.91      
4 A' 3008 2847 107.98      
5 A' 1569 1485 1.22      
6 A' 1551 1468 10.25      
7 A' 1519 1437 0.74      
8 A' 1307 1237 1.07      
9 A' 1229 1163 9.23      
10 A' 976 923 0.91      
11 A' 839 794 121.83      
12 A' 402 380 5.54      
13 A' 283 268 3.03      
14 A" 3160 2991 21.56      
15 A" 3114 2947 21.24      
16 A" 3004 2843 35.69      
17 A" 1565 1482 11.94      
18 A" 1537 1455 2.63      
19 A" 1531 1449 7.92      
20 A" 1489 1409 0.76      
21 A" 1216 1151 27.41      
22 A" 1127 1067 0.58      
23 A" 1057 1000 8.81      
24 A" 240 227 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20761.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 19651.0 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 CCD/6-31G*
ABC
1.13938 0.31175 0.27475

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.211
C4 0.027 -0.224 -1.211
H5 -0.803 -0.953 1.270
H6 -0.803 -0.953 -1.270
H7 0.968 -0.785 1.267
H8 0.968 -0.785 -1.267
H9 -0.025 0.432 2.088
H10 -0.025 0.432 -2.088

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01751.45661.45662.16102.16102.09052.09052.09402.0940
H21.01752.03522.03522.49502.49502.93402.93402.35022.3502
C31.45662.03522.42201.10652.71601.09722.70981.09593.3636
C41.45662.03522.42202.71601.10652.70981.09723.36361.0959
H52.16102.49501.10652.71602.54021.77923.09901.78683.7147
H62.16102.49502.71601.10652.54023.09901.77923.71471.7868
H72.09052.93401.09722.70981.77923.09902.53461.77163.7043
H82.09052.93402.70981.09723.09901.77922.53463.70431.7716
H92.09402.35021.09593.36361.78683.71471.77163.70434.1754
H102.09402.35023.36361.09593.71471.78683.70431.77164.1754

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.250 N1 C3 H7 109.073
N1 C3 H9 109.436 N1 C4 H6 114.250
N1 C4 H8 109.073 N1 C4 H10 109.436
H2 N1 C3 109.416 H2 N1 C4 109.416
C3 N1 C4 112.487 H5 C3 H7 107.675
H5 C3 H9 108.442 H6 C4 H8 107.675
H6 C4 H10 108.442 H7 C3 H9 107.764
H8 C4 H10 107.764
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability