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

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-95.618793
Energy at 298.15K-95.624417
HF Energy-95.229663
Nuclear repulsion energy41.626052
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 MP4=FULL/aug-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' 3473 3387        
2 A' 3088 3012        
3 A' 3001 2927        
4 A' 1647 1606        
5 A' 1485 1448        
6 A' 1438 1403        
7 A' 1169 1140        
8 A' 1056 1030        
9 A' 855 834        
10 A" 3563 3475        
11 A" 3126 3049        
12 A" 1504 1467        
13 A" 1341 1307        
14 A" 964 941        
15 A" 304 297        

Unscaled Zero Point Vibrational Energy (zpe) 14007.6 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 13660.2 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 MP4=FULL/aug-cc-pVDZ
ABC
3.38152 0.74678 0.71902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.712 0.000
N2 0.052 -0.766 0.000
H3 -0.953 1.180 0.000
H4 0.599 1.068 0.889
H5 0.599 1.068 -0.889
H6 -0.461 -1.111 -0.814
H7 -0.461 -1.111 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47811.10851.10271.10272.06082.0608
N21.47812.19012.11032.11031.02211.0221
H31.10852.19011.79161.79162.47982.4798
H41.10272.11031.79161.77792.96132.4239
H51.10272.11031.79161.77792.42392.9613
H62.06081.02212.47982.96132.42391.6280
H72.06081.02212.47982.42392.96131.6280

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 109.683 C1 N2 H7 109.683
N2 C1 H3 114.973 N2 C1 H4 108.844
N2 C1 H5 108.844 H3 C1 H4 108.244
H3 C1 H5 108.244 H4 C1 H5 107.442
H6 N2 H7 105.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability