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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-95.630083
Energy at 298.15K 
HF Energy-95.226906
Nuclear repulsion energy41.993399
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/6-31G(2df,p)
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' 3553 3359 0.19      
2 A' 3130 2960 33.55      
3 A' 3045 2879 60.47      
4 A' 1701 1608 21.42      
5 A' 1536 1452 5.39      
6 A' 1493 1411 1.45      
7 A' 1211 1145 11.03      
8 A' 1088 1029 7.04      
9 A' 898 849 139.47      
10 A" 3634 3436 0.39      
11 A" 3168 2996 25.13      
12 A" 1553 1469 2.15      
13 A" 1382 1307 0.06      
14 A" 992 938 0.00      
15 A" 321 303 36.19      

Unscaled Zero Point Vibrational Energy (zpe) 14352.7 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 13570.5 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/6-31G(2df,p)
ABC
3.44461 0.75949 0.73162

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.704 0.000
N2 0.053 -0.762 0.000
H3 -0.941 1.171 0.000
H4 0.591 1.063 0.880
H5 0.591 1.063 -0.880
H6 -0.464 -1.094 -0.806
H7 -0.464 -1.094 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46581.09831.09221.09222.03722.0372
N21.46582.17342.09592.09591.01341.0134
H31.09832.17341.77071.77072.45122.4512
H41.09222.09591.77071.75972.93392.4023
H51.09222.09591.77071.75972.40232.9339
H62.03721.01342.45122.93392.40231.6119
H72.03721.01342.45122.40232.93391.6119

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 109.149 C1 N2 H7 109.149
N2 C1 H3 115.157 N2 C1 H4 109.166
N2 C1 H5 109.166 H3 C1 H4 107.869
H3 C1 H5 107.869 H4 C1 H5 107.337
H6 N2 H7 105.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability