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

using model chemistry: CCD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-95.601251
Energy at 298.15K-95.606890
HF Energy-95.229950
Nuclear repulsion energy41.703156
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/aug-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' 3513 3389 1.16      
2 A' 3099 2989 33.73      
3 A' 3016 2909 70.73      
4 A' 1666 1606 19.56      
5 A' 1496 1443 5.35      
6 A' 1454 1403 2.49      
7 A' 1179 1137 8.15      
8 A' 1076 1038 11.15      
9 A' 862 832 123.63      
10 A" 3599 3471 0.88      
11 A" 3135 3024 29.65      
12 A" 1514 1460 3.35      
13 A" 1354 1306 0.05      
14 A" 973 939 0.06      
15 A" 308 297 32.09      

Unscaled Zero Point Vibrational Energy (zpe) 14122.4 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 13621.1 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/aug-cc-pVDZ
ABC
3.39446 0.75003 0.72174

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.710 0.000
N2 0.052 -0.764 0.000
H3 -0.953 1.176 0.000
H4 0.597 1.069 0.888
H5 0.597 1.069 -0.888
H6 -0.456 -1.112 -0.813
H7 -0.456 -1.112 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47371.10801.10231.10232.05832.0583
N21.47372.18532.10842.10841.01971.0197
H31.10802.18531.78981.78982.47912.4791
H41.10232.10841.78981.77632.95942.4224
H51.10232.10841.78981.77632.42242.9594
H62.05831.01972.47912.95942.42241.6269
H72.05831.01972.47912.42242.95941.6269

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 109.944 C1 N2 H7 109.944
N2 C1 H3 114.918 N2 C1 H4 109.012
N2 C1 H5 109.012 H3 C1 H4 108.140
H3 C1 H5 108.140 H4 C1 H5 107.362
H6 N2 H7 105.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability