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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: QCISD(T)/cc-pVDZ

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(T)/cc-pVDZ
 hartrees
Energy at 0K-95.587123
Energy at 298.15K-95.592807
HF Energy-95.220210
Nuclear repulsion energy41.643766
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(T)/cc-pVDZ
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' 3464 3301        
2 A' 3084 2940        
3 A' 2990 2850        
4 A' 1660 1582        
5 A' 1490 1421        
6 A' 1452 1384        
7 A' 1198 1142        
8 A' 1071 1021        
9 A' 914 871        
10 A" 3544 3378        
11 A" 3126 2979        
12 A" 1510 1439        
13 A" 1365 1301        
14 A" 979 933        
15 A" 336 321        

Unscaled Zero Point Vibrational Energy (zpe) 14091.4 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 13430.5 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(T)/cc-pVDZ
ABC
3.34723 0.75015 0.72469

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.705 0.000
N2 0.056 -0.769 0.000
H3 -0.948 1.186 0.000
H4 0.603 1.067 0.890
H5 0.603 1.067 -0.890
H6 -0.493 -1.084 -0.808
H7 -0.493 -1.084 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47371.11331.10621.10622.03802.0380
N21.47372.19752.11272.11271.02641.0264
H31.11332.19751.79271.79272.45172.4517
H41.10622.11271.79271.78062.95192.4159
H51.10622.11271.79271.78062.41592.9519
H62.03801.02642.45172.95192.41591.6156
H72.03801.02642.45172.41592.95191.6156

picture of methyl amine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 107.869 C1 N2 H7 107.869
N2 C1 H3 115.601 N2 C1 H4 109.127
N2 C1 H5 109.127 H3 C1 H4 107.739
H3 C1 H5 107.739 H4 C1 H5 107.187
H6 N2 H7 103.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability