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All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-244.456100
Energy at 298.15K-244.460864
HF Energy-243.726775
Nuclear repulsion energy123.270023
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3236 3075 6.49      
2 A' 3091 2937 14.13      
3 A' 1604 1524 102.71      
4 A' 1519 1443 9.11      
5 A' 1473 1400 3.22      
6 A' 1207 1147 1.25      
7 A' 1055 1003 143.80      
8 A' 881 837 107.02      
9 A' 700 665 142.10      
10 A' 370 351 1.62      
11 A" 3177 3019 21.13      
12 A" 1501 1426 8.97      
13 A" 1187 1128 1.36      
14 A" 370 352 1.98      
15 A" 226 215 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 10798.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 10260.8 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 MP2/6-311G**
ABC
0.67265 0.25216 0.19000

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.313 0.314 0.000
O2 0.000 0.891 0.000
H3 1.981 1.171 0.000
H4 1.468 -0.301 0.890
H5 1.468 -0.301 -0.890
N6 -1.040 -0.030 0.000
O7 -0.689 -1.171 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 N6 O7
C11.43381.08711.09251.09252.37772.4928
O21.43382.00102.08972.08971.38892.1742
H31.08712.00101.79491.79493.25123.5523
H41.09252.08971.79491.77922.67502.4907
H51.09252.08971.79491.77922.67502.4907
N62.37771.38893.25122.67502.67501.1941
O72.49282.17423.55232.49072.49071.1941

picture of Methyl nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 N6 114.766 O2 C1 H3 104.237
O2 C1 H4 110.898 O2 C1 H5 110.898
O2 N6 O7 114.436 H3 C1 H4 110.869
H3 C1 H5 110.869 H4 C1 H5 109.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability