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All results from a given calculation for CH3NH3 (methyl ammonium radical)

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-96.122109
Energy at 298.15K-96.129305
HF Energy-95.716092
Nuclear repulsion energy47.901364
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 CID/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 A1 3159 2927 47.70      
2 A1 3008 2787 18.65      
3 A1 1439 1334 37.56      
4 A1 1329 1231 283.84      
5 A1 994 921 52.33      
6 A2 302 280 0.00      
7 E 3256 3017 0.76      
7 E 3256 3017 0.76      
8 E 2686 2489 3911.10      
8 E 2686 2489 3911.10      
9 E 1542 1429 0.09      
9 E 1542 1429 0.09      
10 E 1479 1371 13.93      
10 E 1479 1371 13.93      
11 E 1275 1181 22.11      
11 E 1275 1181 22.11      
12 E 894 828 132.57      
12 E 894 828 132.57      

Unscaled Zero Point Vibrational Energy (zpe) 16248.2 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 15054.0 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 CID/cc-pVTZ
ABC
2.78308 0.68292 0.68292

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.790
N2 0.000 0.000 0.699
H3 0.000 -1.027 -1.126
H4 -0.889 0.513 -1.126
H5 0.889 0.513 -1.126
H6 0.000 0.974 1.075
H7 -0.844 -0.487 1.075
H8 0.844 -0.487 1.075

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.48911.08041.08041.08042.10382.10382.1038
N21.48912.09402.09402.09401.04401.04401.0440
H31.08042.09401.77861.77862.97422.41772.4177
H41.08042.09401.77861.77862.41772.41772.9742
H51.08042.09401.77861.77862.41772.97422.4177
H62.10381.04402.97422.41772.41771.68721.6872
H72.10381.04402.41772.41772.97421.68721.6872
H82.10381.04402.41772.97422.41771.68721.6872

picture of methyl ammonium radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 111.085 C1 N2 H7 111.085
C1 N2 H8 111.085 N2 C1 H3 108.109
N2 C1 H4 108.109 N2 C1 H5 108.109
H3 C1 H4 110.798 H3 C1 H5 110.798
H4 C1 H5 110.798 H6 N2 H7 107.810
H6 N2 H8 107.810 H7 N2 H8 107.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability