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

using model chemistry: CISD/3-21G

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/3-21G
 hartrees
Energy at 0K-94.891635
Energy at 298.15K-94.897292
HF Energy-94.680529
Nuclear repulsion energy41.469438
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/3-21G
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' 3455 3252 3.09      
2 A' 3108 2926 36.14      
3 A' 3005 2829 79.16      
4 A' 1775 1671 16.56      
5 A' 1600 1506 8.93      
6 A' 1532 1442 1.21      
7 A' 1206 1136 8.49      
8 A' 1044 982 5.37      
9 A' 803 756 210.59      
10 A" 3545 3337 1.95      
11 A" 3145 2961 31.55      
12 A" 1623 1528 1.25      
13 A" 1402 1320 0.34      
14 A" 1005 946 0.01      
15 A" 332 313 53.64      

Unscaled Zero Point Vibrational Energy (zpe) 14290.1 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 13451.3 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/3-21G
ABC
3.42774 0.73557 0.70421

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.046 0.723 0.000
N2 0.046 -0.770 0.000
H3 -0.950 1.196 0.000
H4 0.589 1.070 0.884
H5 0.589 1.070 -0.884
H6 -0.416 -1.140 -0.832
H7 -0.416 -1.140 0.832

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.49331.10281.09411.09412.09172.0917
N21.49332.20452.11282.11281.02071.0207
H31.10282.20451.77921.77922.53662.5366
H41.09412.11281.77921.76822.97292.4285
H51.09412.11281.77921.76822.42852.9729
H62.09171.02072.53662.97292.42851.6632
H72.09171.02072.53662.42852.97291.6632

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 111.224 C1 N2 H7 111.224
N2 C1 H3 115.428 N2 C1 H4 108.507
N2 C1 H5 108.507 H3 C1 H4 108.174
H3 C1 H5 108.174 H4 C1 H5 107.815
H6 N2 H7 109.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability