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

using model chemistry: CCSD(T)/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)/aug-cc-pVDZ
 hartrees
Energy at 0K-95.614052
Energy at 298.15K-95.619674
HF Energy-95.229476
Nuclear repulsion energy41.581548
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)/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' 3465 3335        
2 A' 3073 2958        
3 A' 2989 2877        
4 A' 1646 1585        
5 A' 1481 1426        
6 A' 1435 1382        
7 A' 1167 1123        
8 A' 1053 1014        
9 A' 857 825        
10 A" 3551 3418        
11 A" 3109 2993        
12 A" 1500 1444        
13 A" 1340 1290        
14 A" 963 927        
15 A" 303 292        

Unscaled Zero Point Vibrational Energy (zpe) 13967.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 13443.6 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)/aug-cc-pVDZ
ABC
3.37237 0.74524 0.71763

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -0.954 1.180 0.000
H4 0.600 1.069 0.890
H5 0.600 1.069 -0.890
H6 -0.463 -1.111 -0.814
H7 -0.463 -1.111 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47971.10991.10411.10412.06202.0620
N21.47972.19242.11292.11291.02301.0230
H31.10992.19241.79401.79402.48052.4805
H41.10412.11291.79401.78052.96402.4259
H51.10412.11291.79401.78052.42592.9640
H62.06201.02302.48052.96402.42591.6289
H72.06201.02302.48052.42592.96401.6289

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 109.603 C1 N2 H7 109.603
N2 C1 H3 114.941 N2 C1 H4 108.847
N2 C1 H5 108.847 H3 C1 H4 108.248
H3 C1 H5 108.248 H4 C1 H5 107.464
H6 N2 H7 105.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability