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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/6-31G*
 hartrees
Energy at 0K-95.541929
Energy at 298.15K-95.547609
HF Energy-95.208453
Nuclear repulsion energy41.781308
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(TQ)/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' 3454 3454        
2 A' 3097 3097        
3 A' 3001 3001        
4 A' 1721 1721        
5 A' 1541 1541        
6 A' 1495 1495        
7 A' 1215 1215        
8 A' 1079 1079        
9 A' 916 916        
10 A" 3542 3542        
11 A" 3137 3137        
12 A" 1559 1559        
13 A" 1387 1387        
14 A" 990 990        
15 A" 334 334        

Unscaled Zero Point Vibrational Energy (zpe) 14233.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14233.9 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(TQ)/6-31G*
ABC
3.39609 0.75360 0.72572

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.707 0.000
N2 0.053 -0.764 0.000
H3 -0.945 1.181 0.000
H4 0.597 1.061 0.885
H5 0.597 1.061 -0.885
H6 -0.468 -1.098 -0.814
H7 -0.468 -1.098 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47181.10471.09701.09702.04802.0480
N21.47182.18622.09982.09981.02221.0222
H31.10472.18621.78191.78192.46642.4664
H41.09702.09981.78191.76942.94612.4084
H51.09702.09981.78191.76942.40842.9461
H62.04801.02222.46642.94612.40841.6270
H72.04801.02222.46642.40842.94611.6270

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 109.071 C1 N2 H7 109.071
N2 C1 H3 115.367 N2 C1 H4 108.784
N2 C1 H5 108.784 H3 C1 H4 108.066
H3 C1 H5 108.066 H4 C1 H5 107.509
H6 N2 H7 105.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability