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: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-95.659198
Energy at 298.15K 
HF Energy-95.250339
Nuclear repulsion energy42.037916
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/TZVP
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' 3542 3356 0.34      
2 A' 3111 2947 39.04      
3 A' 3025 2866 77.80      
4 A' 1682 1593 26.14      
5 A' 1524 1444 6.83      
6 A' 1497 1419 2.58      
7 A' 1211 1147 12.79      
8 A' 1084 1027 9.35      
9 A' 892 845 159.99      
10 A" 3627 3437 0.05      
11 A" 3149 2984 34.75      
12 A" 1542 1461 2.45      
13 A" 1380 1308 0.00      
14 A" 992 940 0.30      
15 A" 325 308 39.90      

Unscaled Zero Point Vibrational Energy (zpe) 14290.8 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 13540.5 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 CCSD=FULL/TZVP
ABC
3.46308 0.76131 0.73164

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.705 0.000
N2 0.051 -0.758 0.000
H3 -0.945 1.166 0.000
H4 0.588 1.062 0.878
H5 0.588 1.062 -0.878
H6 -0.444 -1.107 -0.811
H7 -0.444 -1.107 0.811

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46351.09661.09011.09012.04602.0460
N21.46352.16612.09192.09191.01211.0121
H31.09662.16611.76961.76962.46442.4644
H41.09012.09191.76961.75702.93712.4031
H51.09012.09191.76961.75702.40312.9371
H62.04601.01212.46442.93712.40311.6229
H72.04601.01212.46442.40312.93711.6229

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 110.138 C1 N2 H7 110.138
N2 C1 H3 114.829 N2 C1 H4 109.134
N2 C1 H5 109.134 H3 C1 H4 108.050
H3 C1 H5 108.050 H4 C1 H5 107.391
H6 N2 H7 106.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability