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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-95.723397
Energy at 298.15K 
HF Energy-95.253153
Nuclear repulsion energy42.140418
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 CCSD=FULL/6-311+G(3df,2p)
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' 3562 3562 0.49      
2 A' 3112 3112 30.38      
3 A' 3033 3033 70.85      
4 A' 1687 1687 23.47      
5 A' 1532 1532 5.86      
6 A' 1489 1489 1.88      
7 A' 1196 1196 7.24      
8 A' 1095 1095 12.74      
9 A' 856 856 140.77      
10 A" 3643 3643 2.40      
11 A" 3147 3147 27.06      
12 A" 1549 1549 4.38      
13 A" 1369 1369 0.05      
14 A" 989 989 0.00      
15 A" 301 301 32.60      

Unscaled Zero Point Vibrational Energy (zpe) 14279.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14279.1 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 CCSD=FULL/6-311+G(3df,2p)
ABC
3.48568 0.76515 0.73509

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.703 0.000
N2 0.050 -0.755 0.000
H3 -0.943 1.163 0.000
H4 0.586 1.062 0.876
H5 0.586 1.062 -0.876
H6 -0.439 -1.110 -0.809
H7 -0.439 -1.110 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45841.09421.08831.08832.04522.0452
N21.45842.15992.08732.08731.00991.0099
H31.09422.15991.76571.76572.46542.4654
H41.08832.08731.76571.75282.93432.4027
H51.08832.08731.76571.75282.40272.9343
H62.04521.00992.46542.93432.40271.6187
H72.04521.00992.46542.40272.93431.6187

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 110.596 C1 N2 H7 110.596
N2 C1 H3 114.849 N2 C1 H4 109.231
N2 C1 H5 109.231 H3 C1 H4 107.995
H3 C1 H5 107.995 H4 C1 H5 107.274
H6 N2 H7 106.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability