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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-95.578652
Energy at 298.15K-95.584347
HF Energy-95.220553
Nuclear repulsion energy41.719016
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/cc-pVDZ
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' 3492 3350 2.22      
2 A' 3097 2971 45.61      
3 A' 3004 2882 79.55      
4 A' 1673 1605 15.69      
5 A' 1500 1439 6.82      
6 A' 1464 1405 3.77      
7 A' 1204 1155 12.26      
8 A' 1086 1042 9.08      
9 A' 916 879 118.34      
10 A" 3572 3427 0.57      
11 A" 3138 3011 34.87      
12 A" 1519 1457 1.59      
13 A" 1373 1318 0.21      
14 A" 986 946 0.23      
15 A" 341 327 35.86      

Unscaled Zero Point Vibrational Energy (zpe) 14183.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 13607.2 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/cc-pVDZ
ABC
3.36126 0.75326 0.72711

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.703 0.000
N2 0.055 -0.766 0.000
H3 -0.948 1.183 0.000
H4 0.602 1.067 0.889
H5 0.602 1.067 -0.889
H6 -0.487 -1.087 -0.808
H7 -0.487 -1.087 0.808

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46971.11221.10501.10502.03742.0374
N21.46972.19262.10932.10931.02431.0243
H31.11222.19261.79041.79042.45322.4532
H41.10502.10931.79041.77842.94992.4140
H51.10502.10931.79041.77842.41402.9499
H62.03741.02432.45322.94992.41401.6163
H72.03741.02432.45322.41402.94991.6163

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 108.218 C1 N2 H7 108.218
N2 C1 H3 115.561 N2 C1 H4 109.197
N2 C1 H5 109.197 H3 C1 H4 107.703
H3 C1 H5 107.703 H4 C1 H5 107.158
H6 N2 H7 104.170
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability