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

using model chemistry: CCSD/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-95.711388
Energy at 298.15K 
HF Energy-95.260917
Nuclear repulsion energy42.132843
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/cc-pVQZ
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' 3546 3371 0.39      
2 A' 3103 2949 32.48      
3 A' 3023 2873 68.93      
4 A' 1686 1603 21.11      
5 A' 1524 1448 5.61      
6 A' 1479 1406 1.48      
7 A' 1197 1137 8.80      
8 A' 1087 1033 11.08      
9 A' 869 826 140.72      
10 A" 3625 3446 1.53      
11 A" 3138 2982 27.61      
12 A" 1541 1465 3.65      
13 A" 1371 1303 0.09      
14 A" 986 937 0.00      
15 A" 304 289 32.99      

Unscaled Zero Point Vibrational Energy (zpe) 14239.0 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 13534.1 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/cc-pVQZ
ABC
3.48045 0.76425 0.73510

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.703 0.000
N2 0.051 -0.757 0.000
H3 -0.942 1.164 0.000
H4 0.588 1.061 0.876
H5 0.588 1.061 -0.876
H6 -0.447 -1.103 -0.807
H7 -0.447 -1.103 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46031.09411.08831.08832.04012.0401
N21.46032.16202.08852.08851.00921.0092
H31.09412.16201.76591.76592.45662.4566
H41.08832.08851.76591.75212.93052.4002
H51.08832.08851.76591.75212.40022.9305
H62.04011.00922.45662.93052.40021.6136
H72.04011.00922.45662.40022.93051.6136

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 110.063 C1 N2 H7 110.063
N2 C1 H3 114.891 N2 C1 H4 109.198
N2 C1 H5 109.198 H3 C1 H4 108.030
H3 C1 H5 108.030 H4 C1 H5 107.222
H6 N2 H7 106.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability