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

using model chemistry: CCSD(T)=FULL/daug-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 CCSD(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-95.621124
Energy at 298.15K 
HF Energy-95.230101
Nuclear repulsion energy41.623995
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 CCSD(T)=FULL/daug-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' 3466 3466        
2 A' 3072 3072        
3 A' 2988 2988        
4 A' 1647 1647        
5 A' 1482 1482        
6 A' 1436 1436        
7 A' 1169 1169        
8 A' 1055 1055        
9 A' 857 857        
10 A" 3553 3553        
11 A" 3109 3109        
12 A" 1502 1502        
13 A" 1341 1341        
14 A" 964 964        
15 A" 296 296        

Unscaled Zero Point Vibrational Energy (zpe) 13969.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13969.2 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 CCSD(T)=FULL/daug-cc-pVDZ
ABC
3.38167 0.74659 0.71894

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-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 -0.767 0.000
H3 -0.953 1.178 0.000
H4 0.598 1.069 0.889
H5 0.598 1.069 -0.889
H6 -0.462 -1.110 -0.814
H7 -0.462 -1.110 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47821.10851.10281.10282.06012.0601
N21.47822.18962.11172.11171.02201.0220
H31.10852.18961.79111.79112.47762.4776
H41.10282.11171.79111.77772.96172.4247
H51.10282.11171.79111.77772.42472.9617
H62.06011.02202.47762.96172.42471.6271
H72.06011.02202.47762.42472.96171.6271

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 109.613 C1 N2 H7 109.613
N2 C1 H3 114.914 N2 C1 H4 108.937
N2 C1 H5 108.937 H3 C1 H4 108.192
H3 C1 H5 108.192 H4 C1 H5 107.421
H6 N2 H7 105.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability