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

using model chemistry: MP3=FULL/6-31G*

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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-244.338023
Energy at 298.15K-244.342851
HF Energy-243.664696
Nuclear repulsion energy123.816708
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 MP3=FULL/6-31G*
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' 3254 3053 7.19      
2 A' 3129 2936 11.87      
3 A' 1768 1659 122.61      
4 A' 1554 1458 8.72      
5 A' 1508 1415 1.61      
6 A' 1239 1163 0.94      
7 A' 1109 1041 191.93      
8 A' 932 874 98.73      
9 A' 787 739 45.88      
10 A' 386 363 3.84      
11 A" 3212 3014 17.84      
12 A" 1543 1448 8.58      
13 A" 1202 1128 1.52      
14 A" 360 338 3.37      
15 A" 238 223 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 11110.2 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 10424.7 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 MP3=FULL/6-31G*
ABC
0.67770 0.25446 0.19173

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.316 0.301 0.000
O2 0.000 0.873 0.000
H3 1.982 1.162 0.000
H4 1.475 -0.310 0.891
H5 1.475 -0.310 -0.891
N6 -1.027 -0.011 0.000
O7 -0.705 -1.157 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 N6 O7
C11.43481.08811.09241.09242.36292.4918
O21.43482.00242.09082.09081.35502.1492
H31.08812.00241.79351.79353.22863.5487
H41.09242.09081.79351.78242.67262.5029
H51.09242.09081.79351.78242.67262.5029
N62.36291.35503.22862.67262.67261.1902
O72.49182.14923.54872.50292.50291.1902

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 115.746 O2 C1 H3 104.225
O2 C1 H4 110.924 O2 C1 H5 110.924
O2 N6 O7 115.071 H3 C1 H4 110.681
H3 C1 H5 110.681 H4 C1 H5 109.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability