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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-95.583124
Energy at 298.15K 
HF Energy-95.220699
Nuclear repulsion energy41.758277
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 CCSD=FULL/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' 3499 3499 2.05      
2 A' 3107 3107 44.99      
3 A' 3014 3014 78.21      
4 A' 1676 1676 15.88      
5 A' 1503 1503 6.83      
6 A' 1467 1467 3.61      
7 A' 1206 1206 12.20      
8 A' 1090 1090 9.26      
9 A' 917 917 118.95      
10 A" 3579 3579 0.47      
11 A" 3147 3147 34.09      
12 A" 1522 1522 1.66      
13 A" 1375 1375 0.22      
14 A" 988 988 0.21      
15 A" 341 341 36.02      

Unscaled Zero Point Vibrational Energy (zpe) 14215.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14215.3 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 CCSD=FULL/cc-pVDZ
ABC
3.36940 0.75459 0.72834

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 -0.947 1.182 0.000
H4 0.601 1.066 0.888
H5 0.601 1.066 -0.888
H6 -0.486 -1.086 -0.808
H7 -0.486 -1.086 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46841.11081.10381.10382.03622.0362
N21.46842.19022.10762.10761.02351.0235
H31.11082.19021.78821.78822.45162.4516
H41.10382.10761.78821.77612.94772.4126
H51.10382.10761.78821.77612.41262.9477
H62.03621.02352.45162.94772.41261.6152
H72.03621.02352.45162.41262.94771.6152

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 108.272 C1 N2 H7 108.272
N2 C1 H3 115.546 N2 C1 H4 109.227
N2 C1 H5 109.227 H3 C1 H4 107.691
H3 C1 H5 107.691 H4 C1 H5 107.133
H6 N2 H7 104.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability