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

using model chemistry: QCISD(T)=FULL/aug-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(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-95.619763
Energy at 298.15K-95.625387
HF Energy-95.229609
Nuclear repulsion energy41.614155
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(T)=FULL/aug-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' 3468 3364        
2 A' 3077 2985        
3 A' 2993 2903        
4 A' 1648 1599        
5 A' 1483 1439        
6 A' 1438 1395        
7 A' 1169 1134        
8 A' 1055 1024        
9 A' 857 831        
10 A" 3554 3448        
11 A" 3114 3021        
12 A" 1502 1457        
13 A" 1341 1301        
14 A" 964 935        
15 A" 304 294        

Unscaled Zero Point Vibrational Energy (zpe) 13983.0 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 13564.9 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(T)=FULL/aug-cc-pVDZ
ABC
3.37837 0.74643 0.71872

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.712 0.000
N2 0.052 -0.767 0.000
H3 -0.953 1.179 0.000
H4 0.599 1.068 0.889
H5 0.599 1.068 -0.889
H6 -0.462 -1.110 -0.814
H7 -0.462 -1.110 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47841.10901.10321.10322.06082.0608
N21.47842.19052.11132.11131.02231.0223
H31.10902.19051.79241.79242.47942.4794
H41.10322.11131.79241.77872.96212.4244
H51.10322.11131.79241.77872.42442.9621
H62.06081.02232.47942.96212.42441.6282
H72.06081.02232.47942.42442.96211.6282

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 109.642 C1 N2 H7 109.642
N2 C1 H3 114.946 N2 C1 H4 108.862
N2 C1 H5 108.862 H3 C1 H4 108.240
H3 C1 H5 108.240 H4 C1 H5 107.442
H6 N2 H7 105.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability