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

using model chemistry: MP2/aug-cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-95.695951
Energy at 298.15K 
HF Energy-95.261717
Nuclear repulsion energy42.135841
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-pVQZ
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' 3546 3368 0.68 125.02 0.06 0.11
2 A' 3134 2976 24.90 83.25 0.40 0.57
3 A' 3045 2891 65.97 163.95 0.05 0.10
4 A' 1661 1578 21.04 2.25 0.73 0.85
5 A' 1521 1444 6.31 4.59 0.70 0.83
6 A' 1467 1393 1.81 0.37 0.52 0.68
7 A' 1181 1122 6.02 0.43 0.07 0.13
8 A' 1082 1028 12.51 10.47 0.12 0.21
9 A' 838 796 136.81 1.16 0.26 0.42
10 A" 3641 3458 5.98 42.20 0.75 0.86
11 A" 3174 3014 20.23 49.91 0.75 0.86
12 A" 1540 1463 4.65 5.11 0.75 0.86
13 A" 1353 1285 0.11 0.31 0.75 0.86
14 A" 979 930 0.00 0.07 0.75 0.86
15 A" 300 285 31.42 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14230.7 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 13514.9 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-pVQZ
ABC
3.48744 0.76428 0.73451

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.704 0.000
N2 0.050 -0.756 0.000
H3 -0.941 1.165 0.000
H4 0.587 1.059 0.875
H5 0.587 1.059 -0.875
H6 -0.441 -1.109 -0.809
H7 -0.441 -1.109 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46031.09251.08671.08672.04532.0453
N21.46032.16122.08552.08551.01001.0100
H31.09252.16121.76431.76432.46452.4645
H41.08672.08551.76431.75092.93172.4003
H51.08672.08551.76431.75092.40032.9317
H62.04531.01002.46452.93172.40031.6180
H72.04531.01002.46452.40032.93171.6180

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 110.449 C1 N2 H7 110.449
N2 C1 H3 114.925 N2 C1 H4 109.047
N2 C1 H5 109.047 H3 C1 H4 108.113
H3 C1 H5 108.113 H4 C1 H5 107.335
H6 N2 H7 106.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability