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: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-95.573572
Energy at 298.15K-95.579272
HF Energy-95.220812
Nuclear repulsion energy41.782557
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 MP3/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' 3533 3349 1.36      
2 A' 3128 2965 44.06      
3 A' 3035 2877 74.87      
4 A' 1679 1591 16.50      
5 A' 1506 1428 6.87      
6 A' 1470 1393 3.25      
7 A' 1208 1145 12.26      
8 A' 1097 1040 9.69      
9 A' 919 871 119.30      
10 A" 3610 3422 0.18      
11 A" 3169 3004 32.77      
12 A" 1524 1445 1.81      
13 A" 1378 1307 0.25      
14 A" 989 938 0.17      
15 A" 342 324 36.42      

Unscaled Zero Point Vibrational Energy (zpe) 14292.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 13548.2 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 MP3/cc-pVDZ
ABC
3.37564 0.75509 0.72884

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.703 0.000
N2 0.055 -0.765 0.000
H3 -0.947 1.181 0.000
H4 0.600 1.066 0.887
H5 0.600 1.066 -0.887
H6 -0.484 -1.086 -0.807
H7 -0.484 -1.086 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46811.11001.10311.10312.03472.0347
N21.46812.18902.10722.10721.02211.0221
H31.11002.18901.78691.78692.44992.4499
H41.10312.10721.78691.77452.94582.4113
H51.10312.10721.78691.77452.41132.9458
H62.03471.02212.44992.94582.41131.6137
H72.03471.02212.44992.41132.94581.6137

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 108.259 C1 N2 H7 108.259
N2 C1 H3 115.527 N2 C1 H4 109.256
N2 C1 H5 109.256 H3 C1 H4 107.691
H3 C1 H5 107.691 H4 C1 H5 107.094
H6 N2 H7 104.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability