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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-95.657700
Energy at 298.15K 
HF Energy-95.253251
Nuclear repulsion energy42.096393
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 MP2/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' 3539 3361 0.13 102.67 0.09 0.17
2 A' 3131 2973 31.81 82.07 0.38 0.55
3 A' 3041 2887 68.12 143.61 0.07 0.14
4 A' 1666 1582 20.07 4.97 0.69 0.82
5 A' 1521 1444 5.93 9.94 0.68 0.81
6 A' 1466 1392 1.71 2.12 0.54 0.70
7 A' 1191 1131 7.79 1.60 0.47 0.64
8 A' 1083 1028 8.75 9.42 0.22 0.37
9 A' 868 825 143.87 1.89 0.50 0.67
10 A" 3632 3449 2.01 50.12 0.75 0.86
11 A" 3170 3010 24.18 59.35 0.75 0.86
12 A" 1541 1463 3.35 9.74 0.75 0.86
13 A" 1360 1291 0.14 1.18 0.75 0.86
14 A" 983 933 0.00 0.05 0.75 0.86
15 A" 311 295 34.22 0.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14250.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 13531.1 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 MP2/cc-pVTZ
ABC
3.47368 0.76250 0.73421

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.703 0.000
N2 0.052 -0.759 0.000
H3 -0.938 1.170 0.000
H4 0.590 1.060 0.875
H5 0.590 1.060 -0.875
H6 -0.457 -1.098 -0.806
H7 -0.457 -1.098 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46261.09391.08771.08772.03772.0377
N21.46262.16822.08942.08941.01141.0114
H31.09392.16821.76431.76432.45442.4544
H41.08772.08941.76431.75002.92902.3996
H51.08772.08941.76431.75002.39962.9290
H62.03771.01142.45442.92902.39961.6118
H72.03771.01142.45442.39962.92901.6118

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 109.554 C1 N2 H7 109.554
N2 C1 H3 115.263 N2 C1 H4 109.143
N2 C1 H5 109.143 H3 C1 H4 107.938
H3 C1 H5 107.938 H4 C1 H5 107.113
H6 N2 H7 105.656
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability