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/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-95.691962
Energy at 298.15K 
HF Energy-95.260937
Nuclear repulsion energy42.159398
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/cc-pVQZ
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' 3549 3366 0.44 107.78 0.08 0.15
2 A' 3136 2974 28.07 82.23 0.39 0.56
3 A' 3046 2889 66.46 152.60 0.06 0.12
4 A' 1665 1579 21.09 3.54 0.68 0.81
5 A' 1522 1443 6.15 7.08 0.70 0.82
6 A' 1468 1393 1.40 1.18 0.42 0.59
7 A' 1188 1126 6.97 0.78 0.51 0.68
8 A' 1085 1029 10.57 9.49 0.18 0.30
9 A' 853 809 146.08 0.80 0.58 0.73
10 A" 3642 3454 4.46 46.06 0.75 0.86
11 A" 3175 3011 21.81 55.15 0.75 0.86
12 A" 1540 1460 4.01 7.29 0.75 0.86
13 A" 1357 1287 0.15 0.66 0.75 0.86
14 A" 982 931 0.01 0.02 0.75 0.86
15 A" 307 291 33.17 0.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14256.4 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 13520.8 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/cc-pVQZ
ABC
3.48810 0.76508 0.73589

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.703 0.000
N2 0.050 -0.756 0.000
H3 -0.939 1.166 0.000
H4 0.588 1.059 0.874
H5 0.588 1.059 -0.874
H6 -0.447 -1.104 -0.807
H7 -0.447 -1.104 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45951.09231.08641.08642.04032.0403
N21.45952.16222.08542.08541.00971.0097
H31.09232.16221.76301.76302.45862.4586
H41.08642.08541.76301.74862.92832.3985
H51.08642.08541.76301.74862.39852.9283
H62.04031.00972.45862.92832.39851.6140
H72.04031.00972.45862.39852.92831.6140

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 110.110 C1 N2 H7 110.110
N2 C1 H3 115.086 N2 C1 H4 109.113
N2 C1 H5 109.113 H3 C1 H4 108.035
H3 C1 H5 108.035 H4 C1 H5 107.173
H6 N2 H7 106.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability