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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-95.508743
Energy at 298.15K-95.514444
HF Energy-95.209343
Nuclear repulsion energy42.029088
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 CISD/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' 3568 3303 0.83      
2 A' 3167 2932 42.47      
3 A' 3074 2846 77.80      
4 A' 1757 1627 27.52      
5 A' 1575 1458 6.56      
6 A' 1532 1418 1.95      
7 A' 1237 1145 13.73      
8 A' 1115 1032 9.23      
9 A' 923 855 170.86      
10 A" 3653 3382 0.02      
11 A" 3207 2969 34.24      
12 A" 1592 1474 1.99      
13 A" 1414 1309 0.03      
14 A" 1011 936 0.01      
15 A" 337 312 47.41      

Unscaled Zero Point Vibrational Energy (zpe) 14580.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 13499.0 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 CISD/6-31G*
ABC
3.44622 0.76231 0.73322

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.704 0.000
N2 0.051 -0.759 0.000
H3 -0.943 1.170 0.000
H4 0.591 1.059 0.880
H5 0.591 1.059 -0.880
H6 -0.454 -1.101 -0.810
H7 -0.454 -1.101 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46231.09871.09141.09142.04152.0415
N21.46232.17032.08972.08971.01441.0144
H31.09872.17031.77211.77212.46042.4604
H41.09142.08971.77211.76002.93432.3995
H51.09142.08971.77211.76002.39952.9343
H62.04151.01442.46042.93432.39951.6208
H72.04151.01442.46042.39952.93431.6208

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 109.705 C1 N2 H7 109.705
N2 C1 H3 115.132 N2 C1 H4 108.967
N2 C1 H5 108.967 H3 C1 H4 108.021
H3 C1 H5 108.021 H4 C1 H5 107.473
H6 N2 H7 106.052
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability