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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-95.667931
Energy at 298.15K 
HF Energy-95.599358
Nuclear repulsion energy41.839520
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 B2PLYP=FULL/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' 3572 3572 0.11 106.20 0.13 0.23
2 A' 3102 3102 47.03 88.85 0.25 0.39
3 A' 2982 2982 117.37 139.92 0.19 0.33
4 A' 1739 1739 24.74 9.83 0.68 0.81
5 A' 1561 1561 10.96 28.07 0.69 0.82
6 A' 1521 1521 2.31 12.16 0.65 0.79
7 A' 1184 1184 9.27 9.70 0.52 0.69
8 A' 1091 1091 11.55 7.66 0.40 0.58
9 A' 640 640 313.12 7.30 0.30 0.46
10 A" 3689 3689 0.37 57.98 0.75 0.86
11 A" 3149 3149 38.54 70.55 0.75 0.86
12 A" 1584 1584 2.52 25.30 0.75 0.86
13 A" 1369 1369 0.07 5.19 0.75 0.86
14 A" 991 991 1.01 0.97 0.75 0.86
15 A" 296 296 50.24 4.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14235.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14235.0 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 B2PLYP=FULL/6-31G
ABC
3.51665 0.75300 0.71559

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.036 0.714 0.000
N2 0.036 -0.751 0.000
H3 -0.961 1.187 0.000
H4 0.576 1.074 0.881
H5 0.576 1.074 -0.881
H6 -0.331 -1.180 -0.839
H7 -0.331 -1.180 0.839

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46521.10391.09391.09392.10372.1037
N21.46522.17992.09702.09701.01121.0112
H31.10392.17991.77531.77532.58902.5890
H41.09392.09701.77531.76172.97642.4298
H51.09392.09701.77531.76172.42982.9764
H62.10371.01122.58902.97642.42981.6775
H72.10371.01122.58902.42982.97641.6775

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 115.085 C1 N2 H7 115.085
N2 C1 H3 115.376 N2 C1 H4 109.197
N2 C1 H5 109.197 H3 C1 H4 107.749
H3 C1 H5 107.749 H4 C1 H5 107.272
H6 N2 H7 112.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability