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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-95.615993
Energy at 298.15K-95.621682
HF Energy-95.241702
Nuclear repulsion energy41.907590
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 QCISD/6-311G**
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' 3528 3366 1.42      
2 A' 3092 2950 42.44      
3 A' 3004 2866 79.03      
4 A' 1676 1599 21.53      
5 A' 1520 1450 6.06      
6 A' 1486 1417 2.70      
7 A' 1207 1151 12.69      
8 A' 1085 1035 8.30      
9 A' 908 867 138.98      
10 A" 3607 3442 0.23      
11 A" 3130 2986 36.81      
12 A" 1540 1469 2.20      
13 A" 1379 1316 0.11      
14 A" 990 945 0.31      
15 A" 334 318 37.93      

Unscaled Zero Point Vibrational Energy (zpe) 14242.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 13588.7 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 QCISD/6-311G**
ABC
3.42405 0.75700 0.72912

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.705 0.000
N2 0.053 -0.763 0.000
H3 -0.946 1.172 0.000
H4 0.593 1.064 0.882
H5 0.593 1.064 -0.882
H6 -0.463 -1.096 -0.809
H7 -0.463 -1.096 0.809

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46821.10221.09531.09532.04072.0407
N21.46822.17722.09992.09991.01531.0153
H31.10222.17721.77761.77762.45562.4556
H41.09532.09991.77761.76452.93972.4058
H51.09532.09991.77761.76452.40582.9397
H62.04071.01532.45562.93972.40581.6175
H72.04071.01532.45562.40582.93971.6175

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 109.149 C1 N2 H7 109.149
N2 C1 H3 115.036 N2 C1 H4 109.132
N2 C1 H5 109.132 H3 C1 H4 107.979
H3 C1 H5 107.979 H4 C1 H5 107.311
H6 N2 H7 105.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability