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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-134.746696
Energy at 298.15K-134.754923
HF Energy-134.254917
Nuclear repulsion energy84.304712
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/6-31+G**
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' 3616 3397 1.06      
2 A' 3225 3029 32.70      
3 A' 3167 2974 50.56      
4 A' 3048 2862 135.35      
5 A' 1567 1472 2.52      
6 A' 1546 1452 10.72      
7 A' 1512 1420 0.85      
8 A' 1300 1221 0.67      
9 A' 1221 1147 10.21      
10 A' 969 910 3.68      
11 A' 815 765 130.00      
12 A' 395 371 5.42      
13 A' 281 264 2.90      
14 A" 3225 3029 18.27      
15 A" 3170 2977 17.65      
16 A" 3047 2862 53.89      
17 A" 1561 1466 12.46      
18 A" 1533 1440 4.23      
19 A" 1511 1419 10.00      
20 A" 1482 1391 0.16      
21 A" 1213 1139 30.47      
22 A" 1132 1063 0.30      
23 A" 1054 990 8.19      
24 A" 236 221 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 20911.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 19640.1 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=FULL/6-31+G**
ABC
1.15236 0.31317 0.27591

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.587 0.000
H2 -0.783 1.196 0.000
C3 0.027 -0.225 1.209
C4 0.027 -0.225 -1.209
H5 -0.800 -0.946 1.255
H6 -0.800 -0.946 -1.255
H7 0.961 -0.783 1.256
H8 0.961 -0.783 -1.256
H9 -0.025 0.422 2.082
H10 -0.025 0.422 -2.082

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01321.45601.45602.14702.14702.08012.08012.08912.0891
H21.01322.03362.03362.48302.48302.92142.92142.34682.3468
C31.45602.03362.41731.09832.69681.08912.69421.08763.3537
C41.45602.03362.41732.69681.09832.69421.08913.35371.0876
H52.14702.48301.09832.69682.50971.76843.07121.77613.6884
H62.14702.48302.69681.09832.50973.07121.76843.68841.7761
H72.08012.92141.08912.69421.76843.07122.51221.76213.6830
H82.08012.92142.69421.08913.07121.76842.51223.68301.7621
H92.08912.34681.08763.35371.77613.68841.76213.68304.1636
H102.08912.34683.35371.08763.68841.77613.68301.76214.1636

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.657 N1 C3 H7 108.774
N1 C3 H9 109.577 N1 C4 H6 113.657
N1 C4 H8 108.774 N1 C4 H10 109.577
H2 N1 C3 109.585 H2 N1 C4 109.585
C3 N1 C4 112.216 H5 C3 H7 107.890
H5 C3 H9 108.686 H6 C4 H8 107.890
H6 C4 H10 108.686 H7 C3 H9 108.105
H8 C4 H10 108.105
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability