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

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-18.205192
Energy at 298.15K 
HF Energy-18.021307
Nuclear repulsion energy25.944799
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/CEP-31G
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 3427 1.04 96.17 0.13 0.24
2 A' 3106 3001 78.61 85.36 0.36 0.53
3 A' 2991 2890 125.55 155.23 0.09 0.16
4 A' 1714 1656 30.03 10.29 0.71 0.83
5 A' 1522 1471 8.39 22.54 0.74 0.85
6 A' 1485 1435 1.87 7.64 0.71 0.83
7 A' 1161 1122 11.26 9.86 0.57 0.73
8 A' 1059 1023 10.34 16.68 0.36 0.53
9 A' 704 680 311.05 6.70 0.16 0.28
10 A" 3676 3553 0.00 49.04 0.75 0.86
11 A" 3158 3051 63.68 70.02 0.75 0.86
12 A" 1545 1493 3.18 22.64 0.75 0.86
13 A" 1347 1302 0.05 8.98 0.75 0.86
14 A" 960 927 0.21 0.87 0.75 0.86
15 A" 303 293 55.54 3.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14138.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13661.8 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/CEP-31G
ABC
3.38964 0.72170 0.68752

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 0.734 0.000
N2 0.040 -0.770 0.000
H3 -0.976 1.201 0.000
H4 0.588 1.085 0.897
H5 0.588 1.085 -0.897
H6 -0.358 -1.190 -0.847
H7 -0.358 -1.190 0.847

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.50361.11801.10871.10872.13902.1390
N21.50362.21752.13212.13211.02521.0252
H31.11802.21751.80711.80712.61122.6112
H41.10872.13211.80711.79433.01832.4641
H51.10872.13211.80711.79432.46413.0183
H62.13901.02522.61123.01832.46411.6933
H72.13901.02522.61122.46413.01831.6933

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 114.192 C1 N2 H7 114.192
N2 C1 H3 114.732 N2 C1 H4 108.458
N2 C1 H5 108.458 H3 C1 H4 108.490
H3 C1 H5 108.490 H4 C1 H5 108.027
H6 N2 H7 111.350
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability