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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-95.576858
Energy at 298.15K-95.582555
HF Energy-95.220664
Nuclear repulsion energy41.746860
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 CCD/cc-pVDZ
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' 3508 3356 1.70      
2 A' 3110 2976 44.74      
3 A' 3018 2887 74.52      
4 A' 1677 1604 16.15      
5 A' 1504 1439 6.75      
6 A' 1468 1405 3.35      
7 A' 1206 1154 12.55      
8 A' 1093 1046 9.65      
9 A' 918 879 118.16      
10 A" 3588 3433 0.30      
11 A" 3151 3015 33.26      
12 A" 1522 1456 1.70      
13 A" 1376 1317 0.21      
14 A" 988 945 0.20      
15 A" 341 326 36.16      

Unscaled Zero Point Vibrational Energy (zpe) 14234.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13618.5 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 CCD/cc-pVDZ
ABC
3.36663 0.75427 0.72801

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.703 0.000
N2 0.055 -0.766 0.000
H3 -0.948 1.182 0.000
H4 0.601 1.067 0.889
H5 0.601 1.067 -0.889
H6 -0.485 -1.087 -0.808
H7 -0.485 -1.087 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46861.11141.10451.10452.03672.0367
N21.46862.19042.10832.10831.02361.0236
H31.11142.19041.78941.78942.45212.4521
H41.10452.10831.78941.77712.94892.4135
H51.10452.10831.78941.77712.41352.9489
H62.03671.02362.45212.94892.41351.6156
H72.03671.02362.45212.41352.94891.6156

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 108.298 C1 N2 H7 108.298
N2 C1 H3 115.508 N2 C1 H4 109.232
N2 C1 H5 109.232 H3 C1 H4 107.709
H3 C1 H5 107.709 H4 C1 H5 107.129
H6 N2 H7 104.218
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability