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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-134.773372
Energy at 298.15K-134.781623
HF Energy-134.265747
Nuclear repulsion energy84.296492
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/6-311G*
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' 3578 3389 0.04      
2 A' 3175 3008 38.38      
3 A' 3123 2958 55.51      
4 A' 3003 2844 131.33      
5 A' 1560 1477 3.53      
6 A' 1540 1459 15.43      
7 A' 1509 1429 1.59      
8 A' 1302 1233 1.06      
9 A' 1219 1154 8.91      
10 A' 973 922 2.15      
11 A' 835 791 126.09      
12 A' 401 380 5.22      
13 A' 288 273 3.13      
14 A" 3175 3007 19.22      
15 A" 3125 2960 21.19      
16 A" 3001 2843 45.79      
17 A" 1556 1474 14.09      
18 A" 1527 1446 3.33      
19 A" 1516 1436 6.80      
20 A" 1481 1402 0.00      
21 A" 1208 1144 26.73      
22 A" 1124 1064 0.34      
23 A" 1054 999 9.03      
24 A" 237 225 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20754.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 19657.0 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/6-311G*
ABC
1.14112 0.31504 0.27713

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.595 0.000
H2 -0.802 1.176 0.000
C3 0.027 -0.225 1.203
C4 0.027 -0.225 -1.203
H5 -0.797 -0.956 1.246
H6 -0.797 -0.956 -1.246
H7 0.967 -0.780 1.256
H8 0.967 -0.780 -1.256
H9 -0.030 0.416 2.084
H10 -0.030 0.416 -2.084

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01291.45561.45562.15322.15322.08612.08612.09252.0925
H21.01292.02432.02432.46922.46922.92152.92152.34862.3486
C31.45562.02432.40551.10252.68481.09262.69051.09153.3493
C41.45562.02432.40552.68481.10252.69051.09263.34931.0915
H52.15322.46921.10252.68482.49121.77253.06631.78163.6821
H62.15322.46922.68481.10252.49123.06631.77253.68211.7816
H72.08612.92151.09262.69051.77253.06632.51291.76393.6858
H82.08612.92152.69051.09263.06631.77252.51293.68581.7639
H92.09252.34861.09153.34931.78163.68211.76393.68584.1681
H102.09252.34863.34931.09153.68211.78163.68581.76394.1681

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.929 N1 C3 H7 109.071
N1 C3 H9 109.642 N1 C4 H6 113.929
N1 C4 H8 109.071 N1 C4 H10 109.642
H2 N1 C3 108.852 H2 N1 C4 108.852
C3 N1 C4 111.439 H5 C3 H7 107.702
H5 C3 H9 108.584 H6 C4 H8 107.702
H6 C4 H10 108.584 H7 C3 H9 107.723
H8 C4 H10 107.723
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability