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: CCD/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-95.689201
Energy at 298.15K 
HF Energy-95.255671
Nuclear repulsion energy42.049927
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/daug-cc-pVTZ
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' 3544 3544 0.68      
2 A' 3105 3105 29.18      
3 A' 3026 3026 65.63      
4 A' 1684 1684 21.33      
5 A' 1525 1525 5.74      
6 A' 1481 1481 1.80      
7 A' 1191 1191 7.81      
8 A' 1082 1082 12.04      
9 A' 861 861 131.33      
10 A" 3625 3625 2.59      
11 A" 3140 3140 25.25      
12 A" 1544 1544 4.08      
13 A" 1368 1368 0.06      
14 A" 984 984 0.01      
15 A" 295 295 31.78      

Unscaled Zero Point Vibrational Energy (zpe) 14226.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14226.9 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/daug-cc-pVTZ
ABC
3.46992 0.76094 0.73160

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.706 0.000
N2 0.051 -0.758 0.000
H3 -0.944 1.164 0.000
H4 0.588 1.063 0.878
H5 0.588 1.063 -0.878
H6 -0.445 -1.108 -0.809
H7 -0.445 -1.108 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46411.09521.08961.08962.04652.0465
N21.46412.16422.09192.09191.01081.0108
H31.09522.16421.76891.76892.46242.4624
H41.08962.09191.76891.75612.93652.4045
H51.08962.09191.76891.75612.40452.9365
H62.04651.01082.46242.93652.40451.6181
H72.04651.01082.46242.40452.93651.6181

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 110.222 C1 N2 H7 110.222
N2 C1 H3 114.719 N2 C1 H4 109.121
N2 C1 H5 109.121 H3 C1 H4 108.124
H3 C1 H5 108.124 H4 C1 H5 107.385
H6 N2 H7 106.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability