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

using model chemistry: MP3=FULL/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 MP3=FULL/TZVP
 hartrees
Energy at 0K-95.654423
Energy at 298.15K-95.660105
HF Energy-95.250511
Nuclear repulsion energy42.108506
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 MP3=FULL/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' 3583 3346 0.08      
2 A' 3139 2931 38.27      
3 A' 3053 2850 75.47      
4 A' 1688 1576 27.27      
5 A' 1529 1428 6.64      
6 A' 1502 1403 2.62      
7 A' 1215 1134 12.80      
8 A' 1095 1022 10.22      
9 A' 894 835 162.55      
10 A" 3667 3424 0.31      
11 A" 3178 2967 33.20      
12 A" 1547 1444 2.75      
13 A" 1385 1293 0.00      
14 A" 996 930 0.23      
15 A" 327 306 40.36      

Unscaled Zero Point Vibrational Energy (zpe) 14398.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 13444.2 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 MP3=FULL/TZVP
ABC
3.47810 0.76354 0.73367

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.704 0.000
N2 0.050 -0.757 0.000
H3 -0.943 1.164 0.000
H4 0.587 1.062 0.877
H5 0.587 1.062 -0.877
H6 -0.441 -1.106 -0.810
H7 -0.441 -1.106 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46141.09461.08831.08832.04302.0430
N21.46142.16262.08922.08921.00961.0096
H31.09462.16261.76641.76642.46172.4617
H41.08832.08921.76641.75342.93262.3997
H51.08832.08921.76641.75342.39972.9326
H62.04301.00962.46172.93262.39971.6207
H72.04301.00962.46172.39972.93261.6207

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 110.203 C1 N2 H7 110.203
N2 C1 H3 114.824 N2 C1 H4 109.178
N2 C1 H5 109.178 H3 C1 H4 108.035
H3 C1 H5 108.035 H4 C1 H5 107.333
H6 N2 H7 106.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability