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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2=FULL/Sadlej_pVTZ

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=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-134.804737
Energy at 298.15K-134.813000
HF Energy-134.273569
Nuclear repulsion energy84.022158
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=FULL/Sadlej_pVTZ
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' 3544 3544 0.93      
2 A' 3150 3150 28.75      
3 A' 3094 3094 46.11      
4 A' 2978 2978 119.39      
5 A' 1514 1514 2.68      
6 A' 1493 1493 11.83      
7 A' 1462 1462 0.45      
8 A' 1265 1265 0.26      
9 A' 1184 1184 9.10      
10 A' 960 960 3.40      
11 A' 820 820 98.52      
12 A' 393 393 3.93      
13 A' 293 293 2.02      
14 A" 3150 3150 17.37      
15 A" 3097 3097 15.35      
16 A" 2978 2978 47.02      
17 A" 1514 1514 12.82      
18 A" 1482 1482 2.86      
19 A" 1465 1465 4.93      
20 A" 1431 1431 1.64      
21 A" 1195 1195 28.74      
22 A" 1093 1093 0.28      
23 A" 1026 1026 6.32      
24 A" 255 255 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 20416.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20416.6 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=FULL/Sadlej_pVTZ
ABC
1.12334 0.31535 0.27687

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.602 0.000
H2 -0.814 1.178 0.000
C3 0.028 -0.225 1.201
C4 0.028 -0.225 -1.201
H5 -0.790 -0.977 1.223
H6 -0.790 -0.977 -1.223
H7 0.983 -0.774 1.257
H8 0.983 -0.774 -1.257
H9 -0.051 0.406 2.098
H10 -0.051 0.406 -2.098

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02041.45791.45792.15842.15842.09422.09422.10872.1087
H21.02042.02962.02962.47772.47772.93592.93592.36202.3620
C31.45792.02962.40121.11172.66611.10272.69341.10033.3596
C41.45792.02962.40122.66611.11172.69341.10273.35961.1003
H52.15842.47771.11172.66612.44561.78513.05561.79633.6727
H62.15842.47772.66611.11172.44563.05561.78513.67271.7963
H72.09422.93591.10272.69341.78513.05562.51481.78023.7043
H82.09422.93592.69341.10273.05561.78512.51483.70431.7802
H92.10872.36201.10033.35961.79633.67271.78023.70434.1962
H102.10872.36203.35961.10033.67271.79633.70431.78024.1962

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.589 N1 C3 H7 108.949
N1 C3 H9 110.247 N1 C4 H6 113.589
N1 C4 H8 108.949 N1 C4 H10 110.247
H2 N1 C3 108.668 H2 N1 C4 108.668
C3 N1 C4 110.873 H5 C3 H7 107.448
H5 C3 H9 108.597 H6 C4 H8 107.448
H6 C4 H10 108.597 H7 C3 H9 107.823
H8 C4 H10 107.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability