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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-134.757863
Energy at 298.15K-134.766090
HF Energy-134.265301
Nuclear repulsion energy84.014117
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 QCISD/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' 3541 3390 1.23      
2 A' 3118 2985 44.50      
3 A' 3072 2941 57.72      
4 A' 2962 2836 138.18      
5 A' 1547 1481 2.93      
6 A' 1529 1464 12.95      
7 A' 1503 1439 1.57      
8 A' 1298 1243 1.33      
9 A' 1216 1164 10.83      
10 A' 965 924 1.35      
11 A' 838 803 119.33      
12 A' 401 384 4.78      
13 A' 282 270 3.09      
14 A" 3117 2984 24.86      
15 A" 3071 2941 25.22      
16 A" 2958 2832 41.76      
17 A" 1550 1484 14.49      
18 A" 1522 1457 0.78      
19 A" 1511 1447 7.51      
20 A" 1475 1412 0.18      
21 A" 1200 1149 26.42      
22 A" 1114 1066 0.37      
23 A" 1048 1003 7.94      
24 A" 230 220 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 20533.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 19658.8 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 QCISD/6-311G*
ABC
1.13696 0.31235 0.27506

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.595 0.000
H2 -0.806 1.173 0.000
C3 0.028 -0.225 1.208
C4 0.028 -0.225 -1.208
H5 -0.800 -0.958 1.252
H6 -0.800 -0.958 -1.252
H7 0.970 -0.783 1.264
H8 0.970 -0.783 -1.264
H9 -0.031 0.421 2.090
H10 -0.031 0.421 -2.090

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01461.46031.46032.15982.15982.09402.09402.09852.0985
H21.01462.02732.02732.47142.47142.92902.92902.35312.3531
C31.46032.02732.41611.10602.69731.09652.70381.09543.3617
C41.46032.02732.41612.69731.10602.70381.09653.36171.0954
H52.15982.47141.10602.69732.50491.77893.08181.78743.6970
H62.15982.47142.69731.10602.50493.08181.77893.69701.7874
H72.09402.92901.09652.70381.77893.08182.52821.77023.7019
H82.09402.92902.70381.09653.08181.77892.52823.70191.7702
H92.09852.35311.09543.36171.78743.69701.77023.70194.1810
H102.09852.35313.36171.09543.69701.78743.70191.77024.1810

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.907 N1 C3 H7 109.140
N1 C3 H9 109.567 N1 C4 H6 113.907
N1 C4 H8 109.140 N1 C4 H10 109.567
H2 N1 C3 108.656 H2 N1 C4 108.656
C3 N1 C4 111.632 H5 C3 H7 107.738
H5 C3 H9 108.573 H6 C4 H8 107.738
H6 C4 H10 108.573 H7 C3 H9 107.727
H8 C4 H10 107.727
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability