return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-95.688332
Energy at 298.15K 
HF Energy-95.253489
Nuclear repulsion energy42.245692
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 MP2=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3565 3384 0.12 101.36 0.09 0.17
2 A' 3137 2979 29.62 86.03 0.30 0.46
3 A' 3055 2900 70.56 138.36 0.10 0.18
4 A' 1671 1586 20.53 4.82 0.69 0.81
5 A' 1532 1454 6.08 9.94 0.68 0.81
6 A' 1476 1401 1.65 2.18 0.53 0.69
7 A' 1195 1135 7.09 1.52 0.46 0.63
8 A' 1096 1040 9.54 8.91 0.22 0.37
9 A' 864 820 149.00 1.83 0.52 0.68
10 A" 3654 3469 2.56 49.37 0.75 0.86
11 A" 3171 3011 23.69 58.52 0.75 0.86
12 A" 1553 1474 3.52 9.62 0.75 0.86
13 A" 1363 1294 0.14 1.15 0.75 0.86
14 A" 985 935 0.00 0.06 0.75 0.86
15 A" 318 302 34.28 0.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14316.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 13591.9 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 MP2=FULL/cc-pVTZ
ABC
3.49903 0.76855 0.73945

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.701 0.000
N2 0.051 -0.755 0.000
H3 -0.935 1.167 0.000
H4 0.588 1.057 0.872
H5 0.588 1.057 -0.872
H6 -0.450 -1.098 -0.806
H7 -0.450 -1.098 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45601.09051.08441.08442.03332.0333
N21.45602.16022.08142.08141.00851.0085
H31.09052.16021.75881.75882.45222.4522
H41.08442.08141.75881.74352.92132.3925
H51.08442.08141.75881.74352.39252.9213
H62.03331.00852.45222.92132.39251.6116
H72.03331.00852.45222.39252.92131.6116

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 109.853 C1 N2 H7 109.853
N2 C1 H3 115.309 N2 C1 H4 109.164
N2 C1 H5 109.164 H3 C1 H4 107.937
H3 C1 H5 107.937 H4 C1 H5 107.016
H6 N2 H7 106.065
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability