return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-95.608596
Energy at 298.15K 
HF Energy-95.229981
Nuclear repulsion energy41.714335
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/aug-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' 3504 3504 1.49      
2 A' 3095 3095 34.25      
3 A' 3012 3012 72.90      
4 A' 1664 1664 18.84      
5 A' 1496 1496 5.30      
6 A' 1454 1454 2.60      
7 A' 1179 1179 7.96      
8 A' 1074 1074 10.86      
9 A' 862 862 122.68      
10 A" 3588 3588 0.48      
11 A" 3131 3131 30.56      
12 A" 1514 1514 3.27      
13 A" 1353 1353 0.06      
14 A" 973 973 0.07      
15 A" 309 309 31.72      

Unscaled Zero Point Vibrational Energy (zpe) 14103.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14103.4 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/aug-cc-pVDZ
ABC
3.39631 0.75044 0.72215

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-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 -0.953 1.176 0.000
H4 0.597 1.068 0.888
H5 0.597 1.068 -0.888
H6 -0.456 -1.111 -0.813
H7 -0.456 -1.111 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47341.10751.10171.10172.05782.0578
N21.47342.18462.10762.10761.01971.0197
H31.10752.18461.78891.78892.47802.4780
H41.10172.10761.78891.77542.95842.4216
H51.10172.10761.78891.77542.42162.9584
H62.05781.01972.47802.95842.42161.6266
H72.05781.01972.47802.42162.95841.6266

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 109.920 C1 N2 H7 109.920
N2 C1 H3 114.918 N2 C1 H4 109.008
N2 C1 H5 109.008 H3 C1 H4 108.142
H3 C1 H5 108.142 H4 C1 H5 107.367
H6 N2 H7 105.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability