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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-94.907484
Energy at 298.15K-94.913134
HF Energy-94.679684
Nuclear repulsion energy41.283668
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/3-21G
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' 3373 3269 5.26      
2 A' 3055 2961 35.03      
3 A' 2950 2860 78.46      
4 A' 1752 1698 14.97      
5 A' 1577 1529 8.65      
6 A' 1508 1461 1.30      
7 A' 1192 1155 8.18      
8 A' 1025 993 8.97      
9 A' 803 779 189.41      
10 A" 3464 3357 4.40      
11 A" 3093 2998 30.84      
12 A" 1600 1551 1.08      
13 A" 1386 1343 0.49      
14 A" 992 962 0.00      
15 A" 334 324 52.80      

Unscaled Zero Point Vibrational Energy (zpe) 14051.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 13618.9 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/3-21G
ABC
3.38898 0.72895 0.69873

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.048 0.726 0.000
N2 0.048 -0.776 0.000
H3 -0.950 1.204 0.000
H4 0.594 1.072 0.888
H5 0.594 1.072 -0.888
H6 -0.431 -1.136 -0.833
H7 -0.431 -1.136 0.833

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.50121.10711.09821.09822.09522.0952
N21.50122.21702.12112.12111.02631.0263
H31.10712.21701.78621.78622.53782.5378
H41.09822.12111.78621.77552.98112.4350
H51.09822.12111.78621.77552.43502.9811
H62.09521.02632.53782.98112.43501.6661
H72.09521.02632.53782.43502.98111.6661

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 110.576 C1 N2 H7 110.576
N2 C1 H3 115.595 N2 C1 H4 108.382
N2 C1 H5 108.382 H3 C1 H4 108.183
H3 C1 H5 108.183 H4 C1 H5 107.875
H6 N2 H7 108.519
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability