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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-643.553891
Energy at 298.15K-643.561777
HF Energy-642.476046
Nuclear repulsion energy278.498210
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=FULL/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' 3571 3387 43.51      
2 A' 3233 3066 0.04      
3 A' 3118 2958 0.16      
4 A' 1608 1525 47.77      
5 A' 1473 1397 7.02      
6 A' 1394 1322 20.22      
7 A' 1178 1117 194.18      
8 A' 1012 960 27.19      
9 A' 905 858 126.27      
10 A' 761 721 8.46      
11 A' 701 665 247.18      
12 A' 512 485 50.51      
13 A' 483 458 13.68      
14 A' 307 291 4.63      
15 A" 3682 3493 51.78      
16 A" 3243 3076 0.14      
17 A" 1469 1394 0.60      
18 A" 1404 1332 257.14      
19 A" 1102 1045 0.90      
20 A" 991 940 1.17      
21 A" 410 389 0.04      
22 A" 338 321 2.32      
23 A" 246 233 0.99      
24 A" 166 157 41.54      

Unscaled Zero Point Vibrational Energy (zpe) 16652.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 15796.0 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=FULL/6-311G**
ABC
0.15731 0.14697 0.14398

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.661 -0.054 0.000
S2 0.110 -0.137 0.000
N3 0.526 1.483 0.000
O4 0.526 -0.695 1.272
O5 0.526 -0.695 -1.272
H6 -2.026 -1.081 0.000
H7 -1.987 0.468 0.898
H8 -1.987 0.468 -0.898
H9 1.055 1.704 0.836
H10 1.055 1.704 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77292.67362.61032.61031.09001.08851.08853.34153.3415
S21.77291.67331.44991.44992.33482.35982.35982.23212.2321
N32.67361.67332.52292.52293.61792.85562.85561.01331.0133
O42.61031.44992.52292.54352.87732.79423.51812.49543.2371
O52.61031.44992.52292.54352.87733.51812.79423.23712.4954
H61.09002.33483.61792.87732.87731.79071.79074.23624.2362
H71.08852.35982.85562.79423.51811.79071.79653.28393.7132
H81.08852.35982.85563.51812.79421.79071.79653.71323.2839
H93.34152.23211.01332.49543.23714.23623.28393.71321.6717
H103.34152.23211.01333.23712.49544.23623.71323.28391.6717

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.713 C1 S2 O4 107.760
C1 S2 O5 107.760 S2 C1 H6 106.843
S2 C1 H7 108.748 S2 C1 H8 108.748
S2 N3 H9 109.920 S2 N3 H10 109.920
N3 S2 O4 107.540 N3 S2 O5 107.540
O4 S2 O5 122.588 H6 C1 H7 110.571
H6 C1 H8 110.571 H7 C1 H8 111.225
H9 N3 H10 111.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability