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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-134.665298
Energy at 298.15K-134.673554
HF Energy-134.237916
Nuclear repulsion energy84.141017
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 MP2/6-31G*
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' 3546 3344 0.15      
2 A' 3201 3018 34.89      
3 A' 3148 2968 51.88      
4 A' 3030 2858 111.27      
5 A' 1582 1491 1.05      
6 A' 1562 1473 10.63      
7 A' 1524 1437 0.54      
8 A' 1310 1236 0.96      
9 A' 1231 1161 7.83      
10 A' 978 922 0.86      
11 A' 836 789 126.98      
12 A' 400 377 5.63      
13 A' 288 272 2.97      
14 A" 3200 3018 17.99      
15 A" 3149 2970 19.53      
16 A" 3029 2856 38.96      
17 A" 1575 1485 9.83      
18 A" 1547 1459 6.10      
19 A" 1525 1438 7.32      
20 A" 1493 1408 0.72      
21 A" 1216 1146 29.10      
22 A" 1133 1068 0.46      
23 A" 1060 1000 9.82      
24 A" 247 233 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 20904.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 19713.1 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 MP2/6-31G*
ABC
1.14006 0.31341 0.27593

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.587 0.000
H2 -0.790 1.193 0.000
C3 0.027 -0.224 1.207
C4 0.027 -0.224 -1.207
H5 -0.799 -0.955 1.264
H6 -0.799 -0.955 -1.264
H7 0.967 -0.781 1.261
H8 0.967 -0.781 -1.261
H9 -0.027 0.428 2.083
H10 -0.027 0.428 -2.083

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01691.45411.45412.15842.15842.08472.08472.08952.0895
H21.01692.03282.03282.49302.49302.92832.92832.34622.3462
C31.45412.03282.41421.10452.70651.09452.69951.09333.3544
C41.45412.03282.41422.70651.10452.69951.09453.35441.0933
H52.15842.49301.10452.70652.52891.77513.08701.78333.7033
H62.15842.49302.70651.10452.52893.08701.77513.70331.7833
H72.08472.92831.09452.69951.77513.08702.52231.76813.6923
H82.08472.92832.69951.09453.08701.77512.52233.69231.7681
H92.08952.34621.09333.35441.78333.70331.76813.69234.1655
H102.08952.34623.35441.09333.70331.78333.69231.76814.1655

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.345 N1 C3 H7 108.946
N1 C3 H9 109.400 N1 C4 H6 114.345
N1 C4 H8 108.946 N1 C4 H10 109.400
H2 N1 C3 109.423 H2 N1 C4 109.423
C3 N1 C4 112.225 H5 C3 H7 107.650
H5 C3 H9 108.465 H6 C4 H8 107.650
H6 C4 H10 108.465 H7 C3 H9 107.837
H8 C4 H10 107.837
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability