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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-134.717606
Energy at 298.15K-134.725851
HF Energy-134.265658
Nuclear repulsion energy84.225108
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' 3574 3396 0.05      
2 A' 3173 3015 39.04      
3 A' 3120 2965 55.85      
4 A' 3001 2852 131.29      
5 A' 1559 1481 3.40      
6 A' 1539 1463 15.22      
7 A' 1507 1432 1.44      
8 A' 1301 1236 1.15      
9 A' 1217 1157 8.97      
10 A' 971 922 1.76      
11 A' 836 795 125.34      
12 A' 400 380 5.05      
13 A' 287 273 3.12      
14 A" 3173 3015 19.26      
15 A" 3122 2967 21.57      
16 A" 2999 2850 45.57      
17 A" 1555 1477 13.79      
18 A" 1526 1450 3.35      
19 A" 1515 1440 6.70      
20 A" 1479 1405 0.01      
21 A" 1203 1144 26.74      
22 A" 1121 1066 0.30      
23 A" 1053 1000 9.00      
24 A" 236 224 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20732.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19702.1 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
1.13859 0.31451 0.27662

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 0.027 0.589 0.000
H2 -0.787 1.191 0.000
C3 0.027 -0.224 1.205
C4 0.027 -0.224 -1.205
H5 -0.800 -0.954 1.258
H6 -0.800 -0.954 -1.258
H7 0.965 -0.782 1.261
H8 0.965 -0.782 -1.261
H9 -0.027 0.424 2.082
H10 -0.027 0.424 -2.082

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01201.45361.45362.15542.15542.08612.08612.08952.0895
H21.01202.02862.02862.48592.48592.92462.92462.34572.3457
C31.45362.02862.40921.10372.69771.09342.69641.09213.3505
C41.45362.02862.40922.69771.10372.69641.09343.35051.0921
H52.15542.48591.10372.69772.51521.77333.08011.78183.6945
H62.15542.48592.69771.10372.51523.08011.77333.69451.7818
H72.08612.92461.09342.69641.77333.08012.52171.76443.6897
H82.08612.92462.69641.09343.08011.77332.52173.68971.7644
H92.08952.34571.09213.35051.78183.69451.76443.68974.1644
H102.08952.34573.35051.09213.69451.78183.68971.76444.1644

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.187 N1 C3 H7 109.164
N1 C3 H9 109.507 N1 C4 H6 114.187
N1 C4 H8 109.164 N1 C4 H10 109.507
H2 N1 C3 109.422 H2 N1 C4 109.422
C3 N1 C4 111.936 H5 C3 H7 107.633
H5 C3 H9 108.476 H6 C4 H8 107.633
H6 C4 H10 108.476 H7 C3 H9 107.668
H8 C4 H10 107.668
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability