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

using model chemistry: QCISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-95.678034
Energy at 298.15K 
HF Energy-95.252969
Nuclear repulsion energy42.044281
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/6-311+G(3df,2p)
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' 3545 3381 0.58      
2 A' 3097 2954 31.04      
3 A' 3018 2878 70.79      
4 A' 1682 1604 22.91      
5 A' 1526 1455 5.65      
6 A' 1483 1414 2.08      
7 A' 1192 1137 7.55      
8 A' 1084 1034 12.05      
9 A' 859 819 136.95      
10 A" 3626 3458 1.90      
11 A" 3133 2988 27.83      
12 A" 1544 1472 4.13      
13 A" 1366 1303 0.04      
14 A" 985 939 0.01      
15 A" 298 285 32.30      

Unscaled Zero Point Vibrational Energy (zpe) 14218.2 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13559.9 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 QCISD/6-311+G(3df,2p)
ABC
3.46894 0.76119 0.73162

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.705 0.000
N2 0.050 -0.758 0.000
H3 -0.945 1.165 0.000
H4 0.588 1.063 0.878
H5 0.588 1.063 -0.878
H6 -0.443 -1.110 -0.810
H7 -0.443 -1.110 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46311.09601.09011.09012.04812.0481
N21.46312.16502.09182.09181.01171.0117
H31.09602.16501.76931.76932.46652.4665
H41.09012.09181.76931.75672.93852.4061
H51.09012.09181.76931.75672.40612.9385
H62.04811.01172.46652.93852.40611.6199
H72.04811.01172.46652.40612.93851.6199

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 110.375 C1 N2 H7 110.375
N2 C1 H3 114.804 N2 C1 H4 109.152
N2 C1 H5 109.152 H3 C1 H4 108.057
H3 C1 H5 108.057 H4 C1 H5 107.365
H6 N2 H7 106.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability