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

using model chemistry: CISD/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 CISD/Def2TZVPP
 hartrees
Energy at 0K-95.647937
Energy at 298.15K 
HF Energy-95.257571
Nuclear repulsion energy42.275163
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 CISD/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' 3628 3628 0.14      
2 A' 3161 3161 35.33      
3 A' 3081 3081 71.96      
4 A' 1716 1716 22.18      
5 A' 1553 1553 5.91      
6 A' 1512 1512 1.96      
7 A' 1219 1219 9.00      
8 A' 1109 1109 13.36      
9 A' 880 880 150.02      
10 A" 3707 3707 2.13      
11 A" 3196 3196 30.12      
12 A" 1571 1571 3.55      
13 A" 1395 1395 0.02      
14 A" 1004 1004 0.01      
15 A" 308 308 35.36      

Unscaled Zero Point Vibrational Energy (zpe) 14519.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14519.4 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 CISD/Def2TZVPP
ABC
3.51050 0.76889 0.73911

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.702 0.000
N2 0.050 -0.754 0.000
H3 -0.940 1.159 0.000
H4 0.584 1.059 0.873
H5 0.584 1.059 -0.873
H6 -0.440 -1.103 -0.805
H7 -0.440 -1.103 0.805

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45611.09021.08441.08442.03542.0354
N21.45612.15422.08232.08231.00441.0044
H31.09022.15421.75931.75932.45202.4520
H41.08442.08231.75931.74672.92182.3928
H51.08442.08231.75931.74672.39282.9218
H62.03541.00442.45202.92182.39281.6095
H72.03541.00442.45202.39282.92181.6095

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 110.281 C1 N2 H7 110.281
N2 C1 H3 114.804 N2 C1 H4 109.232
N2 C1 H5 109.232 H3 C1 H4 108.008
H3 C1 H5 108.008 H4 C1 H5 107.298
H6 N2 H7 106.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability