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 CH3NH2 (methyl amine)

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-94.890394
Energy at 298.15K-94.896049
HF Energy-94.680631
Nuclear repulsion energy41.502533
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 CID/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' 3468 3227 2.89      
2 A' 3117 2900 36.02      
3 A' 3016 2806 76.15      
4 A' 1780 1656 16.95      
5 A' 1603 1492 8.81      
6 A' 1535 1428 1.01      
7 A' 1208 1124 8.55      
8 A' 1049 976 4.79      
9 A' 804 749 212.27      
10 A" 3559 3311 1.75      
11 A" 3154 2934 31.03      
12 A" 1625 1512 1.33      
13 A" 1405 1307 0.33      
14 A" 1006 936 0.02      
15 A" 331 308 53.70      

Unscaled Zero Point Vibrational Energy (zpe) 14329.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 13334.0 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 CID/3-21G*
ABC
3.43256 0.73697 0.70543

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.046 0.722 0.000
N2 0.046 -0.769 0.000
H3 -0.950 1.195 0.000
H4 0.589 1.070 0.884
H5 0.589 1.070 -0.884
H6 -0.414 -1.140 -0.831
H7 -0.414 -1.140 0.831

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.49151.10221.09371.09372.09052.0905
N21.49152.20212.11142.11141.01991.0199
H31.10222.20211.77861.77862.53552.5355
H41.09372.11141.77861.76732.97162.4273
H51.09372.11141.77861.76732.42732.9716
H62.09051.01992.53552.97162.42731.6626
H72.09051.01992.53552.42732.97161.6626

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 111.309 C1 N2 H7 111.309
N2 C1 H3 115.386 N2 C1 H4 108.537
N2 C1 H5 108.537 H3 C1 H4 108.177
H3 C1 H5 108.177 H4 C1 H5 107.789
H6 N2 H7 109.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability