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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-25.153620
Energy at 298.15K-25.161836
HF Energy-24.718622
Nuclear repulsion energy50.464147
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/CEP-121G*
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' 3529 3362 0.41      
2 A' 3172 3022 45.81      
3 A' 3117 2970 65.49      
4 A' 2997 2855 137.66      
5 A' 1552 1479 2.46      
6 A' 1534 1461 11.18      
7 A' 1500 1429 0.95      
8 A' 1291 1231 1.63      
9 A' 1207 1150 11.22      
10 A' 953 908 1.05      
11 A' 843 803 127.15      
12 A' 396 378 4.53      
13 A' 288 274 3.07      
14 A" 3171 3022 23.58      
15 A" 3119 2972 24.39      
16 A" 2994 2853 50.46      
17 A" 1547 1474 12.21      
18 A" 1517 1445 5.63      
19 A" 1505 1434 6.47      
20 A" 1469 1400 0.28      
21 A" 1185 1129 29.41      
22 A" 1107 1054 0.44      
23 A" 1039 990 8.51      
24 A" 226 215 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 20629.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 19655.3 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/CEP-121G*
ABC
1.12009 0.31052 0.27296

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.037 0.620 0.000
H2 -0.816 1.180 0.000
C3 0.037 -0.214 1.213
C4 0.037 -0.214 -1.213
H5 -0.781 -0.956 1.241
H6 -0.781 -0.956 -1.241
H7 0.988 -0.755 1.268
H8 0.988 -0.755 -1.268
H9 -0.039 0.430 2.094
H10 -0.039 0.430 -2.094

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02081.47201.47202.16642.16642.09842.09842.10402.1040
H21.02082.03562.03562.47082.47082.93412.93412.35612.3561
C31.47202.03562.42591.10482.69131.09512.71181.09413.3700
C41.47202.03562.42592.69131.10482.71181.09513.37001.0941
H52.16642.47081.10482.69132.48251.78043.07701.78843.6872
H62.16642.47082.69131.10482.48253.07701.78043.68721.7884
H72.09842.93411.09512.71181.78043.07702.53701.77233.7103
H82.09842.93412.71181.09513.07701.78042.53703.71031.7723
H92.10402.35611.09413.37001.78843.68721.77233.71034.1880
H102.10402.35613.37001.09413.68721.78843.71031.77234.1880

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.669 N1 C3 H7 108.766
N1 C3 H9 109.266 N1 C4 H6 113.669
N1 C4 H8 108.766 N1 C4 H10 109.266
H2 N1 C3 108.124 H2 N1 C4 108.124
C3 N1 C4 110.978 H5 C3 H7 108.055
H5 C3 H9 108.835 H6 C4 H8 108.055
H6 C4 H10 108.835 H7 C3 H9 108.105
H8 C4 H10 108.105
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability