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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-95.688486
Energy at 298.15K-95.694116
HF Energy-95.255591
Nuclear repulsion energy42.051542
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 CCD/aug-cc-pVTZ
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' 3544 3392 0.67      
2 A' 3105 2971 29.28      
3 A' 3026 2895 65.69      
4 A' 1683 1611 21.23      
5 A' 1527 1461 5.67      
6 A' 1480 1417 1.82      
7 A' 1192 1140 7.70      
8 A' 1083 1036 12.17      
9 A' 859 822 131.26      
10 A" 3626 3470 2.59      
11 A" 3140 3005 25.33      
12 A" 1544 1478 4.10      
13 A" 1368 1309 0.06      
14 A" 983 941 0.01      
15 A" 295 282 31.71      

Unscaled Zero Point Vibrational Energy (zpe) 14226.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 13614.6 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 CCD/aug-cc-pVTZ
ABC
3.47036 0.76098 0.73166

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.706 0.000
N2 0.051 -0.758 0.000
H3 -0.944 1.164 0.000
H4 0.588 1.063 0.878
H5 0.588 1.063 -0.878
H6 -0.445 -1.108 -0.809
H7 -0.445 -1.108 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46401.09511.08961.08962.04652.0465
N21.46402.16432.09172.09171.01081.0108
H31.09512.16431.76891.76892.46262.4626
H41.08962.09171.76891.75602.93642.4045
H51.08962.09171.76891.75602.40452.9364
H62.04651.01082.46262.93642.40451.6178
H72.04651.01082.46262.40452.93641.6178

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 110.227 C1 N2 H7 110.227
N2 C1 H3 114.733 N2 C1 H4 109.116
N2 C1 H5 109.116 H3 C1 H4 108.125
H3 C1 H5 108.125 H4 C1 H5 107.380
H6 N2 H7 106.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability