return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-134.905082
Energy at 298.15K-134.913275
HF Energy-134.292418
Nuclear repulsion energy84.332157
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/cc-pVTZ
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' 3560 3402 0.07      
2 A' 3129 2990 34.55      
3 A' 3082 2945 50.44      
4 A' 2981 2848 123.18      
5 A' 1538 1470 2.03      
6 A' 1518 1451 10.55      
7 A' 1485 1419 0.45      
8 A' 1287 1230 0.37      
9 A' 1212 1158 10.64      
10 A' 964 921 1.91      
11 A' 817 780 103.20      
12 A' 389 372 4.52      
13 A' 270 258 2.23      
14 A" 3128 2989 24.17      
15 A" 3083 2945 20.27      
16 A" 2978 2845 38.49      
17 A" 1538 1469 11.57      
18 A" 1507 1440 3.00      
19 A" 1496 1430 4.58      
20 A" 1456 1391 2.32      
21 A" 1197 1143 28.98      
22 A" 1114 1064 0.15      
23 A" 1042 995 6.63      
24 A" 224 214 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 20495.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 19583.2 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/cc-pVTZ
ABC
1.14577 0.31456 0.27686

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.587 0.000
H2 -0.785 1.187 0.000
C3 0.027 -0.223 1.205
C4 0.027 -0.223 -1.205
H5 -0.797 -0.951 1.256
H6 -0.797 -0.951 -1.256
H7 0.963 -0.781 1.264
H8 0.963 -0.781 -1.264
H9 -0.030 0.421 2.083
H10 -0.030 0.421 -2.083

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00931.45241.45242.14932.14932.08472.08472.09022.0902
H21.00932.02502.02502.47942.47942.92002.92002.34422.3442
C31.45242.02502.41101.10012.69531.09132.69951.08953.3511
C41.45242.02502.41102.69531.10012.69951.09133.35111.0895
H52.14932.47941.10012.69532.51131.76763.07811.77553.6896
H62.14932.47942.69531.10012.51133.07811.76763.68961.7755
H72.08472.92001.09132.69951.76763.07812.52861.76053.6922
H82.08472.92002.69951.09133.07811.76762.52863.69221.7605
H92.09022.34421.08953.35111.77553.68961.76053.69224.1655
H102.09022.34423.35111.08953.68961.77553.69221.76054.1655

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.003 N1 C3 H7 109.263
N1 C3 H9 109.808 N1 C4 H6 114.003
N1 C4 H8 109.263 N1 C4 H10 109.808
H2 N1 C3 109.368 H2 N1 C4 109.368
C3 N1 C4 112.202 H5 C3 H7 107.535
H5 C3 H9 108.364 H6 C4 H8 107.535
H6 C4 H10 108.364 H7 C3 H9 107.661
H8 C4 H10 107.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability