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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-134.714759
Energy at 298.15K-134.722987
HF Energy-134.237214
Nuclear repulsion energy83.848917
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 MP4/6-31G*
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' 3487 3330        
2 A' 3144 3002        
3 A' 3094 2954        
4 A' 2979 2844        
5 A' 1560 1490        
6 A' 1542 1472        
7 A' 1506 1438        
8 A' 1297 1239        
9 A' 1218 1163        
10 A' 964 921        
11 A' 833 796        
12 A' 398 380        
13 A' 284 271        
14 A" 3143 3001        
15 A" 3094 2955        
16 A" 2976 2841        
17 A" 1556 1485        
18 A" 1528 1459        
19 A" 1516 1448        
20 A" 1476 1409        
21 A" 1196 1142        
22 A" 1116 1066        
23 A" 1046 999        
24 A" 243 232        

Unscaled Zero Point Vibrational Energy (zpe) 20599.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19667.9 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 MP4/6-31G*
ABC
1.13004 0.31152 0.27424

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.028 0.598 0.000
H2 0.817 1.172 0.000
C3 -0.028 -0.226 1.210
C4 -0.028 -0.226 -1.210
H5 0.794 -0.967 1.252
H6 0.794 -0.967 -1.252
H7 0.040 0.422 2.092
H8 -0.977 -0.775 1.265
H9 0.040 0.422 -2.092
H10 -0.977 -0.775 -1.265

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02181.46361.46362.16622.16622.10042.09442.10042.0944
H21.02182.03292.03292.47892.47892.35432.93472.35432.9347
C31.46362.03292.41961.10772.69911.09681.09813.36552.7070
C41.46362.03292.41962.69911.10773.36552.70701.09681.0981
H52.16622.47891.10772.69912.50381.79021.78183.69883.0839
H62.16622.47892.69911.10772.50383.69883.08391.79021.7818
H72.10042.35431.09683.36551.79023.69881.77544.18403.7065
H82.09442.93471.09812.70701.78183.08391.77543.70652.5303
H92.10042.35433.36551.09683.69881.79024.18403.70651.7754
H102.09442.93472.70701.09813.08391.78183.70652.53031.7754

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.083 N1 C3 H7 109.406
N1 C3 H9 23.172 N1 C4 H6 114.083
N1 C4 H8 50.093 N1 C4 H10 108.851
H2 N1 C3 108.444 H2 N1 C4 108.444
C3 N1 C4 111.499 H5 C3 H7 108.597
H5 C3 H9 98.697 H6 C4 H8 99.165
H6 C4 H10 107.759 H7 C3 H9 132.381
H8 C4 H10 68.990
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability