return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-95.573638
Energy at 298.15K 
HF Energy-95.230075
Nuclear repulsion energy41.744436
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-pVDZ
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' 3515 3371 0.87 125.02 0.06 0.12
2 A' 3129 3001 30.02 85.97 0.41 0.59
3 A' 3037 2912 72.19 161.48 0.05 0.10
4 A' 1647 1579 19.18 2.64 0.74 0.85
5 A' 1495 1433 5.93 4.67 0.71 0.83
6 A' 1444 1385 2.53 0.45 0.58 0.74
7 A' 1172 1124 6.54 0.36 0.11 0.19
8 A' 1074 1030 11.41 11.77 0.12 0.22
9 A' 845 810 128.57 0.88 0.44 0.61
10 A" 3613 3465 2.78 44.55 0.75 0.86
11 A" 3169 3039 25.14 52.68 0.75 0.86
12 A" 1514 1452 3.85 5.69 0.75 0.86
13 A" 1343 1288 0.10 0.44 0.75 0.86
14 A" 971 931 0.01 0.10 0.75 0.86
15 A" 311 298 32.00 0.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14138.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 13559.1 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/aug-cc-pVDZ
ABC
3.40509 0.75142 0.72295

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.709 0.000
N2 0.051 -0.763 0.000
H3 -0.950 1.178 0.000
H4 0.597 1.066 0.886
H5 0.597 1.066 -0.886
H6 -0.454 -1.113 -0.814
H7 -0.454 -1.113 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47221.10591.10001.10002.05872.0587
N21.47222.18432.10412.10411.01981.0198
H31.10592.18431.78641.78642.48152.4815
H41.10002.10411.78641.77242.95652.4202
H51.10002.10411.78641.77242.42022.9565
H62.05871.01982.48152.95652.42021.6271
H72.05871.01982.48152.42022.95651.6271

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 110.076 C1 N2 H7 110.076
N2 C1 H3 115.092 N2 C1 H4 108.915
N2 C1 H5 108.915 H3 C1 H4 108.156
H3 C1 H5 108.156 H4 C1 H5 107.343
H6 N2 H7 105.837
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability