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

using model chemistry: CCSD=FULL/daug-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 CCSD=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-95.610064
Energy at 298.15K 
HF Energy-95.230454
Nuclear repulsion energy41.720348
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/daug-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' 3501 3501 1.54      
2 A' 3089 3089 34.53      
3 A' 3007 3007 73.26      
4 A' 1664 1664 19.53      
5 A' 1495 1495 5.29      
6 A' 1451 1451 2.55      
7 A' 1180 1180 8.17      
8 A' 1073 1073 10.78      
9 A' 863 863 121.71      
10 A" 3586 3586 0.48      
11 A" 3125 3125 31.09      
12 A" 1513 1513 3.25      
13 A" 1353 1353 0.06      
14 A" 973 973 0.06      
15 A" 302 302 31.28      

Unscaled Zero Point Vibrational Energy (zpe) 14087.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14087.1 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/daug-cc-pVDZ
ABC
3.39868 0.75044 0.72226

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.709 0.000
N2 0.052 -0.764 0.000
H3 -0.952 1.175 0.000
H4 0.596 1.069 0.887
H5 0.596 1.069 -0.887
H6 -0.457 -1.111 -0.813
H7 -0.457 -1.111 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47341.10701.10131.10132.05712.0571
N21.47342.18392.10812.10811.01961.0196
H31.10702.18391.78771.78772.47612.4761
H41.10132.10811.78771.77462.95802.4218
H51.10132.10811.78771.77462.42182.9580
H62.05711.01962.47612.95802.42181.6255
H72.05711.01962.47612.42182.95801.6255

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 109.865 C1 N2 H7 109.865
N2 C1 H3 114.890 N2 C1 H4 109.066
N2 C1 H5 109.066 H3 C1 H4 108.103
H3 C1 H5 108.103 H4 C1 H5 107.355
H6 N2 H7 105.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability