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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-95.373723
Energy at 298.15K 
HF Energy-95.169195
Nuclear repulsion energy41.625970
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 MP2/6-31G
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' 3557 3403 0.13 100.65 0.13 0.24
2 A' 3113 2979 45.57 79.47 0.30 0.46
3 A' 3001 2872 95.96 125.12 0.16 0.28
4 A' 1756 1680 25.06 10.04 0.69 0.82
5 A' 1570 1503 9.25 26.43 0.71 0.83
6 A' 1527 1461 1.97 11.04 0.65 0.79
7 A' 1196 1144 10.23 9.12 0.53 0.69
8 A' 1080 1033 7.33 8.78 0.39 0.56
9 A' 718 687 294.37 7.87 0.30 0.46
10 A" 3677 3518 0.35 55.51 0.75 0.86
11 A" 3163 3026 36.08 65.09 0.75 0.86
12 A" 1595 1526 1.82 24.28 0.75 0.86
13 A" 1386 1326 0.12 6.26 0.75 0.86
14 A" 993 950 0.44 1.02 0.75 0.86
15 A" 315 301 52.42 4.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14323.6 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 13704.9 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 MP2/6-31G
ABC
3.47540 0.74377 0.70805

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 0.720 0.000
N2 0.039 -0.758 0.000
H3 -0.962 1.191 0.000
H4 0.581 1.074 0.885
H5 0.581 1.074 -0.885
H6 -0.353 -1.175 -0.839
H7 -0.353 -1.175 0.839

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47801.10591.09661.09662.10882.1088
N21.47802.19072.10552.10551.01511.0151
H31.10592.19071.78231.78232.58282.5828
H41.09662.10551.78231.77032.98332.4353
H51.09662.10551.78231.77032.43532.9833
H62.10881.01512.58282.98332.43531.6773
H72.10881.01512.58282.43532.98331.6773

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 114.244 C1 N2 H7 114.244
N2 C1 H3 115.201 N2 C1 H4 108.830
N2 C1 H5 108.830 H3 C1 H4 108.045
H3 C1 H5 108.045 H4 C1 H5 107.644
H6 N2 H7 111.417
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability