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

using model chemistry: QCISD(T)=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-95.604605
Energy at 298.15K-95.610264
HF Energy-95.225590
Nuclear repulsion energy41.945171
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/6-31+G**
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 3553        
2 A' 3138 3138        
3 A' 3045 3045        
4 A' 1703 1703        
5 A' 1539 1539        
6 A' 1496 1496        
7 A' 1200 1200        
8 A' 1077 1077        
9 A' 875 875        
10 A" 3651 3651        
11 A" 3182 3182        
12 A" 1559 1559        
13 A" 1374 1374        
14 A" 983 983        
15 A" 321 321        

Unscaled Zero Point Vibrational Energy (zpe) 14348.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14348.9 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/6-31+G**
ABC
3.45722 0.75736 0.72701

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.709 0.000
N2 0.049 -0.759 0.000
H3 -0.945 1.171 0.000
H4 0.588 1.060 0.880
H5 0.588 1.060 -0.880
H6 -0.437 -1.116 -0.815
H7 -0.437 -1.116 0.815

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46831.09671.09001.09002.05712.0571
N21.46832.17172.09132.09131.01421.0142
H31.09672.17171.77161.77162.48082.4808
H41.09002.09131.77161.76082.94272.4057
H51.09002.09131.77161.76082.40572.9427
H62.05711.01422.48082.94272.40571.6309
H72.05711.01422.48082.40572.94271.6309

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 110.583 C1 N2 H7 110.583
N2 C1 H3 114.932 N2 C1 H4 108.757
N2 C1 H5 108.757 H3 C1 H4 108.218
H3 C1 H5 108.218 H4 C1 H5 107.737
H6 N2 H7 107.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability