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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-134.872888
Energy at 298.15K-134.881080
HF Energy-134.297092
Nuclear repulsion energy84.475032
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/Def2TZVPP
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' 3571 3398 1.26      
2 A' 3170 3016 27.18      
3 A' 3116 2965 43.91      
4 A' 3005 2859 112.11      
5 A' 1536 1461 2.56      
6 A' 1515 1442 12.58      
7 A' 1478 1406 0.53      
8 A' 1279 1217 0.26      
9 A' 1203 1145 7.97      
10 A' 964 917 2.85      
11 A' 803 764 109.44      
12 A' 387 368 4.95      
13 A' 276 262 2.27      
14 A" 3170 3016 18.25      
15 A" 3119 2967 15.73      
16 A" 3006 2860 41.57      
17 A" 1530 1456 10.35      
18 A" 1503 1430 4.22      
19 A" 1479 1407 4.97      
20 A" 1451 1380 1.28      
21 A" 1194 1136 29.60      
22 A" 1114 1060 0.15      
23 A" 1040 989 7.04      
24 A" 231 220 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 20568.4 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 19570.8 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 MP2/Def2TZVPP
ABC
1.14457 0.31649 0.27816

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.588 0.000
H2 -0.783 1.192 0.000
C3 0.027 -0.223 1.202
C4 0.027 -0.223 -1.202
H5 -0.795 -0.951 1.248
H6 -0.795 -0.951 -1.248
H7 0.962 -0.780 1.256
H8 0.962 -0.780 -1.256
H9 -0.030 0.417 2.079
H10 -0.030 0.417 -2.079

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01001.45011.45012.14472.14472.07912.07912.08672.0867
H21.01002.02552.02552.47902.47902.91692.91692.34272.3427
C31.45012.02552.40351.09852.68401.08942.68771.08773.3432
C41.45012.02552.40352.68401.09852.68771.08943.34321.0877
H52.14472.47901.09852.68402.49511.76553.06331.77403.6772
H62.14472.47902.68401.09852.49513.06331.76553.67721.7740
H72.07912.91691.08942.68771.76553.06332.51181.75923.6794
H82.07912.91692.68771.08943.06331.76552.51183.67941.7592
H92.08672.34271.08773.34321.77403.67721.75923.67944.1579
H102.08672.34273.34321.08773.67721.77403.67941.75924.1579

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.891 N1 C3 H7 109.083
N1 C3 H9 109.797 N1 C4 H6 113.891
N1 C4 H8 109.083 N1 C4 H10 109.797
H2 N1 C3 109.538 H2 N1 C4 109.538
C3 N1 C4 111.938 H5 C3 H7 107.595
H5 C3 H9 108.479 H6 C4 H8 107.595
H6 C4 H10 108.479 H7 C3 H9 107.807
H8 C4 H10 107.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability