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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-134.483325
Energy at 298.15K-134.491381
HF Energy-134.197208
Nuclear repulsion energy82.385418
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/SDD
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' 3537 3414 0.46      
2 A' 3141 3032 55.96      
3 A' 3081 2974 82.27      
4 A' 2954 2851 148.73      
5 A' 1558 1504 2.70      
6 A' 1531 1478 14.83      
7 A' 1498 1446 1.94      
8 A' 1282 1238 1.28      
9 A' 1194 1152 3.30      
10 A' 921 889 1.46      
11 A' 711 686 162.47      
12 A' 375 362 12.63      
13 A' 248 240 3.92      
14 A" 3139 3030 24.83      
15 A" 3081 2974 25.20      
16 A" 2951 2849 63.15      
17 A" 1551 1498 11.11      
18 A" 1523 1470 3.20      
19 A" 1511 1458 7.98      
20 A" 1478 1426 0.00      
21 A" 1171 1130 28.48      
22 A" 1113 1075 0.15      
23 A" 1039 1003 11.62      
24 A" 211 204 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 20399.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 19692.0 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 MP2/SDD
ABC
1.12328 0.29467 0.26002

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.024 0.585 0.000
H2 -0.722 1.286 0.000
C3 0.024 -0.230 1.251
C4 0.024 -0.230 -1.251
H5 -0.833 -0.938 1.324
H6 -0.833 -0.938 -1.324
H7 0.959 -0.816 1.290
H8 0.959 -0.816 -1.290
H9 0.003 0.446 2.121
H10 0.003 0.446 -2.121

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02451.49331.49332.19292.19292.12092.12092.12592.1259
H21.02452.10312.10312.59122.59122.98472.98472.39392.3939
C31.49332.10312.50211.11422.80491.10342.76961.10263.4395
C41.49332.10312.50212.80491.11422.76961.10343.43951.1026
H52.19292.59121.11422.80492.64821.79643.17131.80303.8060
H62.19292.59122.80491.11422.64823.17131.79643.80601.8030
H72.12092.98471.10342.76961.79643.17132.57911.78853.7604
H82.12092.98472.76961.10343.17131.79642.57913.76041.7885
H92.12592.39391.10263.43951.80303.80601.78853.76044.2424
H102.12592.39393.43951.10263.80601.80303.76041.78854.2424

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.692 N1 C3 H7 108.596
N1 C3 H9 109.031 N1 C4 H6 113.692
N1 C4 H8 108.596 N1 C4 H10 109.031
H2 N1 C3 111.949 H2 N1 C4 111.949
C3 N1 C4 113.811 H5 C3 H7 108.204
H5 C3 H9 108.846 H6 C4 H8 108.204
H6 C4 H10 108.846 H7 C3 H9 108.346
H8 C4 H10 108.346
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability