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

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-95.619538
Energy at 298.15K-95.625162
HF Energy-95.229622
Nuclear repulsion energy41.617981
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/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' 3469 3369        
2 A' 3078 2989        
3 A' 2994 2908        
4 A' 1648 1601        
5 A' 1484 1441        
6 A' 1438 1397        
7 A' 1169 1135        
8 A' 1056 1026        
9 A' 857 832        
10 A" 3555 3453        
11 A" 3115 3025        
12 A" 1503 1459        
13 A" 1341 1303        
14 A" 964 936        
15 A" 304 295        

Unscaled Zero Point Vibrational Energy (zpe) 13987.2 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 13584.3 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/aug-cc-pVDZ
ABC
3.37894 0.74659 0.71887

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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 -0.767 0.000
H3 -0.953 1.179 0.000
H4 0.599 1.068 0.889
H5 0.599 1.068 -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
C11.47821.10891.10321.10322.06062.0606
N21.47822.19032.11112.11111.02231.0223
H31.10892.19031.79231.79232.47932.4793
H41.10322.11111.79231.77862.96192.4243
H51.10322.11111.79231.77862.42432.9619
H62.06061.02232.47932.96192.42431.6282
H72.06061.02232.47932.42432.96191.6282

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 109.646 C1 N2 H7 109.646
N2 C1 H3 114.948 N2 C1 H4 108.869
N2 C1 H5 108.869 H3 C1 H4 108.236
H3 C1 H5 108.236 H4 C1 H5 107.435
H6 N2 H7 105.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability