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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-95.828874
Energy at 298.15K-95.835833
HF Energy-95.594997
Nuclear repulsion energy46.598975
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 CISD/6-31G
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 3118 2924 24.23      
2 A1 2541 2383 71.12      
3 A1 1419 1330 75.09      
4 A1 1203 1128 46.08      
5 A1 836 784 7.57      
6 A2 276 258 0.00      
7 E 3215 3015 12.78      
7 E 3215 3015 12.78      
8 E 1634 1533 3183.04      
8 E 1634 1533 3183.04      
9 E 1561 1463 55.26      
9 E 1561 1463 55.26      
10 E 1271 1192 14.12      
10 E 1271 1192 14.12      
11 E 1006 944 1148.10      
11 E 1006 944 1148.10      
12 E 811 760 1312.25      
12 E 811 760 1312.25      

Unscaled Zero Point Vibrational Energy (zpe) 14194.6 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 13311.7 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 CISD/6-31G
ABC
2.61842 0.64793 0.64793

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.813
N2 0.000 0.000 0.721
H3 0.000 -1.039 -1.149
H4 -0.899 0.519 -1.149
H5 0.899 0.519 -1.149
H6 0.000 1.025 1.091
H7 -0.888 -0.513 1.091
H8 0.888 -0.513 1.091

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.53401.09151.09151.09152.16232.16232.1623
N21.53402.13882.13882.13881.08971.08971.0897
H31.09152.13881.79891.79893.04542.46592.4659
H41.09152.13881.79891.79892.46592.46593.0454
H51.09152.13881.79891.79892.46593.04542.4659
H62.16231.08973.04542.46592.46591.77541.7754
H72.16231.08972.46592.46593.04541.77541.7754
H82.16231.08972.46593.04542.46591.77541.7754

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 109.843 C1 N2 H7 109.843
C1 N2 H8 109.843 N2 C1 H3 107.914
N2 C1 H4 107.914 N2 C1 H5 107.914
H3 C1 H4 110.983 H3 C1 H5 110.983
H4 C1 H5 110.983 H6 N2 H7 109.097
H6 N2 H8 109.097 H7 N2 H8 109.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability