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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-95.630745
Energy at 298.15K 
HF Energy-95.250447
Nuclear repulsion energy42.096377
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/TZVP
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' 3558 3390 0.00 103.39 0.10 0.18
2 A' 3144 2995 35.18 85.01 0.39 0.56
3 A' 3048 2904 75.54 144.10 0.09 0.17
4 A' 1670 1591 27.87 6.74 0.75 0.86
5 A' 1522 1450 7.08 15.99 0.65 0.78
6 A' 1492 1422 2.79 4.75 0.73 0.84
7 A' 1206 1149 10.51 2.80 0.53 0.69
8 A' 1088 1037 9.92 9.96 0.27 0.42
9 A' 880 839 172.24 2.31 0.73 0.84
10 A" 3656 3483 1.49 52.77 0.75 0.86
11 A" 3186 3036 28.93 62.70 0.75 0.86
12 A" 1543 1470 3.09 15.50 0.75 0.86
13 A" 1372 1307 0.01 2.41 0.75 0.86
14 A" 991 944 0.10 0.02 0.75 0.86
15 A" 329 313 40.87 0.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14342.0 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 13663.6 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 MP2=FULL/TZVP
ABC
3.47643 0.76356 0.73348

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.704 0.000
N2 0.050 -0.757 0.000
H3 -0.942 1.167 0.000
H4 0.588 1.060 0.876
H5 0.588 1.060 -0.876
H6 -0.440 -1.108 -0.812
H7 -0.440 -1.108 0.812

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46081.09491.08811.08812.04562.0456
N21.46082.16472.08762.08761.01151.0115
H31.09492.16471.76631.76632.46772.4677
H41.08812.08761.76631.75292.93412.4006
H51.08812.08761.76631.75292.40062.9341
H62.04561.01152.46772.93412.40061.6238
H72.04561.01152.46772.40062.93411.6238

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 110.345 C1 N2 H7 110.345
N2 C1 H3 115.025 N2 C1 H4 109.098
N2 C1 H5 109.098 H3 C1 H4 108.019
H3 C1 H5 108.019 H4 C1 H5 107.313
H6 N2 H7 106.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability