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

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-95.667189
Energy at 298.15K 
HF Energy-95.255569
Nuclear repulsion energy42.056387
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/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' 3535 3368 0.68 125.40 0.06 0.11
2 A' 3128 2981 25.42 84.14 0.40 0.57
3 A' 3041 2898 66.33 163.21 0.05 0.10
4 A' 1659 1581 20.33 2.35 0.73 0.85
5 A' 1522 1450 6.16 4.53 0.71 0.83
6 A' 1467 1398 1.96 0.36 0.51 0.68
7 A' 1181 1125 6.17 0.38 0.08 0.14
8 A' 1077 1026 12.03 10.95 0.12 0.21
9 A' 840 800 133.72 1.02 0.31 0.47
10 A" 3628 3457 5.20 42.70 0.75 0.86
11 A" 3168 3018 20.89 50.36 0.75 0.86
12 A" 1542 1469 4.44 5.17 0.75 0.86
13 A" 1352 1288 0.09 0.35 0.75 0.86
14 A" 977 931 0.00 0.07 0.75 0.86
15 A" 296 282 31.26 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14205.8 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 13536.7 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 MP2/aug-cc-pVTZ
ABC
3.47371 0.76115 0.73174

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.706 0.000
N2 0.050 -0.758 0.000
H3 -0.942 1.167 0.000
H4 0.588 1.060 0.877
H5 0.588 1.060 -0.877
H6 -0.445 -1.109 -0.810
H7 -0.445 -1.109 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46381.09391.08821.08822.04812.0481
N21.46382.16522.08922.08921.01201.0120
H31.09392.16521.76701.76702.46592.4659
H41.08822.08921.76701.75382.93572.4038
H51.08822.08921.76701.75382.40382.9357
H62.04811.01202.46592.93572.40381.6194
H72.04811.01202.46592.40382.93571.6194

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 110.296 C1 N2 H7 110.296
N2 C1 H3 114.903 N2 C1 H4 109.010
N2 C1 H5 109.010 H3 C1 H4 108.142
H3 C1 H5 108.142 H4 C1 H5 107.380
H6 N2 H7 106.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability