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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-94.890394
Energy at 298.15K-94.896053
HF Energy-94.680631
Nuclear repulsion energy41.502533
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 CID/3-21G
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' 3468 3231 2.89      
2 A' 3117 2903 36.02      
3 A' 3016 2809 76.15      
4 A' 1780 1658 16.95      
5 A' 1603 1493 8.81      
6 A' 1535 1430 1.01      
7 A' 1208 1126 8.55      
8 A' 1049 977 4.79      
9 A' 804 749 212.27      
10 A" 3559 3315 1.75      
11 A" 3154 2938 31.03      
12 A" 1625 1514 1.33      
13 A" 1405 1309 0.33      
14 A" 1006 938 0.02      
15 A" 331 309 53.70      

Unscaled Zero Point Vibrational Energy (zpe) 14329.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 13349.7 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 CID/3-21G
ABC
3.43256 0.73697 0.70543

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.046 0.722 0.000
N2 0.046 -0.769 0.000
H3 -0.950 1.195 0.000
H4 0.589 1.070 0.884
H5 0.589 1.070 -0.884
H6 -0.414 -1.140 -0.831
H7 -0.414 -1.140 0.831

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.49151.10221.09371.09372.09052.0905
N21.49152.20212.11142.11141.01991.0199
H31.10222.20211.77861.77862.53552.5355
H41.09372.11141.77861.76732.97162.4273
H51.09372.11141.77861.76732.42732.9716
H62.09051.01992.53552.97162.42731.6626
H72.09051.01992.53552.42732.97161.6626

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 111.309 C1 N2 H7 111.309
N2 C1 H3 115.386 N2 C1 H4 108.537
N2 C1 H5 108.537 H3 C1 H4 108.177
H3 C1 H5 108.177 H4 C1 H5 107.789
H6 N2 H7 109.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability