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

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-95.623522
Energy at 298.15K 
HF Energy-95.250283
Nuclear repulsion energy42.012877
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/TZVP
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' 3540 3379 0.39      
2 A' 3111 2969 39.26      
3 A' 3025 2888 78.25      
4 A' 1681 1604 25.95      
5 A' 1522 1453 6.87      
6 A' 1496 1428 2.61      
7 A' 1210 1155 13.07      
8 A' 1082 1033 9.16      
9 A' 893 853 158.58      
10 A" 3626 3461 0.03      
11 A" 3149 3005 35.19      
12 A" 1541 1471 2.38      
13 A" 1380 1317 0.00      
14 A" 991 946 0.33      
15 A" 325 310 39.80      

Unscaled Zero Point Vibrational Energy (zpe) 14285.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 13634.4 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/TZVP
ABC
3.45813 0.76034 0.73080

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.706 0.000
N2 0.051 -0.759 0.000
H3 -0.945 1.166 0.000
H4 0.588 1.063 0.879
H5 0.588 1.063 -0.879
H6 -0.445 -1.107 -0.812
H7 -0.445 -1.107 0.812

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46461.09731.09081.09082.04652.0465
N21.46462.16772.09322.09321.01251.0125
H31.09732.16771.77091.77092.46482.4648
H41.09082.09321.77091.75842.93822.4040
H51.09082.09321.77091.75842.40402.9382
H62.04651.01252.46482.93822.40401.6231
H72.04651.01252.46482.40402.93821.6231

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 110.077 C1 N2 H7 110.077
N2 C1 H3 114.827 N2 C1 H4 109.121
N2 C1 H5 109.121 H3 C1 H4 108.057
H3 C1 H5 108.057 H4 C1 H5 107.408
H6 N2 H7 106.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability