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

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-95.596423
Energy at 298.15K 
HF Energy-95.250401
Nuclear repulsion energy42.070446
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/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' 3557 3372 0.00 103.71 0.10 0.18
2 A' 3144 2980 35.50 85.54 0.38 0.55
3 A' 3049 2890 76.06 144.17 0.09 0.17
4 A' 1669 1582 27.71 6.75 0.75 0.86
5 A' 1520 1441 7.11 16.04 0.65 0.79
6 A' 1491 1413 2.81 4.70 0.73 0.84
7 A' 1205 1142 10.79 2.81 0.53 0.70
8 A' 1086 1030 9.76 10.10 0.27 0.42
9 A' 882 836 170.89 2.32 0.73 0.84
10 A" 3655 3465 1.37 52.99 0.75 0.86
11 A" 3186 3020 29.41 62.96 0.75 0.86
12 A" 1542 1461 3.00 15.53 0.75 0.86
13 A" 1372 1300 0.01 2.44 0.75 0.86
14 A" 990 938 0.12 0.02 0.75 0.86
15 A" 329 312 40.78 0.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14338.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 13591.2 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 MP2/TZVP
ABC
3.47132 0.76255 0.73261

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.705 0.000
N2 0.050 -0.757 0.000
H3 -0.943 1.168 0.000
H4 0.588 1.061 0.877
H5 0.588 1.061 -0.877
H6 -0.441 -1.108 -0.812
H7 -0.441 -1.108 0.812

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46191.09571.08891.08892.04612.0461
N21.46192.16632.08902.08901.01181.0118
H31.09572.16631.76761.76762.46812.4681
H41.08892.08901.76761.75442.93542.4015
H51.08892.08901.76761.75442.40152.9354
H62.04611.01182.46812.93542.40151.6240
H72.04611.01182.46812.40152.93541.6240

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 110.284 C1 N2 H7 110.284
N2 C1 H3 115.023 N2 C1 H4 109.084
N2 C1 H5 109.084 H3 C1 H4 108.026
H3 C1 H5 108.026 H4 C1 H5 107.331
H6 N2 H7 106.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability