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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-95.578967
Energy at 298.15K-95.584657
HF Energy-95.221252
Nuclear repulsion energy42.005325
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 QCISD/6-31G**
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' 3563 3354 1.56      
2 A' 3150 2966 45.26      
3 A' 3056 2877 78.40      
4 A' 1714 1614 21.90      
5 A' 1558 1466 6.20      
6 A' 1512 1423 3.45      
7 A' 1221 1149 12.45      
8 A' 1094 1030 6.87      
9 A' 903 850 155.19      
10 A" 3652 3438 0.45      
11 A" 3192 3005 36.32      
12 A" 1577 1484 1.13      
13 A" 1395 1313 0.01      
14 A" 996 938 0.19      
15 A" 337 317 42.85      

Unscaled Zero Point Vibrational Energy (zpe) 14459.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 13611.8 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 QCISD/6-31G**
ABC
3.44944 0.76002 0.73161

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.705 0.000
N2 0.052 -0.761 0.000
H3 -0.940 1.173 0.000
H4 0.590 1.060 0.879
H5 0.590 1.060 -0.879
H6 -0.460 -1.097 -0.808
H7 -0.460 -1.097 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46571.09731.09021.09022.03972.0397
N21.46572.17362.09232.09231.01421.0142
H31.09732.17361.76871.76872.45642.4564
H41.09022.09231.76871.75812.93282.3998
H51.09022.09231.76871.75812.39982.9328
H62.03971.01422.45642.93282.39981.6165
H72.03971.01422.45642.39982.93281.6165

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 109.327 C1 N2 H7 109.327
N2 C1 H3 115.249 N2 C1 H4 109.016
N2 C1 H5 109.016 H3 C1 H4 107.905
H3 C1 H5 107.905 H4 C1 H5 107.484
H6 N2 H7 105.678
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability