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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-95.685157
Energy at 298.15K 
HF Energy-95.257183
Nuclear repulsion energy42.072534
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/Def2TZVPP
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' 3542 3542 0.18      
2 A' 3101 3101 33.60      
3 A' 3021 3021 69.74      
4 A' 1685 1685 20.30      
5 A' 1522 1522 5.63      
6 A' 1480 1480 1.87      
7 A' 1197 1197 8.63      
8 A' 1083 1083 10.05      
9 A' 874 874 141.67      
10 A" 3621 3621 0.84      
11 A" 3136 3136 29.03      
12 A" 1541 1541 3.29      
13 A" 1371 1371 0.05      
14 A" 987 987 0.03      
15 A" 304 304 34.58      

Unscaled Zero Point Vibrational Energy (zpe) 14232.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14232.7 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/Def2TZVPP
ABC
3.46998 0.76171 0.73289

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.705 0.000
N2 0.051 -0.759 0.000
H3 -0.942 1.165 0.000
H4 0.589 1.062 0.877
H5 0.589 1.062 -0.877
H6 -0.451 -1.102 -0.807
H7 -0.451 -1.102 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46351.09511.08921.08922.04132.0413
N21.46352.16552.09152.09151.01041.0104
H31.09512.16551.76741.76742.45632.4563
H41.08922.09151.76741.75472.93272.4018
H51.08922.09151.76741.75472.40182.9327
H62.04131.01042.45632.93272.40181.6140
H72.04131.01042.45632.40182.93271.6140

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 109.851 C1 N2 H7 109.851
N2 C1 H3 114.874 N2 C1 H4 109.163
N2 C1 H5 109.163 H3 C1 H4 108.028
H3 C1 H5 108.028 H4 C1 H5 107.325
H6 N2 H7 106.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability