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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-639.723158
Energy at 298.15K-639.731171
HF Energy-639.222499
Nuclear repulsion energy280.353454
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 CID/3-21G*
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' 3623 3372 55.64      
2 A' 3237 3012 1.39      
3 A' 3157 2938 0.37      
4 A' 1726 1606 76.55      
5 A' 1582 1472 7.72      
6 A' 1514 1409 25.09      
7 A' 1247 1160 213.34      
8 A' 1093 1017 46.21      
9 A' 984 916 216.55      
10 A' 818 762 60.02      
11 A' 566 527 157.38      
12 A' 521 485 38.68      
13 A' 454 422 229.39      
14 A' 330 307 1.55      
15 A" 3750 3490 64.00      
16 A" 3248 3022 2.21      
17 A" 1585 1475 2.49      
18 A" 1491 1387 264.90      
19 A" 1133 1055 3.51      
20 A" 1065 991 0.00      
21 A" 454 423 0.12      
22 A" 363 338 2.95      
23 A" 255 237 0.00      
24 A" 198 184 12.58      

Unscaled Zero Point Vibrational Energy (zpe) 17196.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 16001.7 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 CID/3-21G*
ABC
0.15911 0.14876 0.14652

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.645 -0.065 0.000
S2 0.115 -0.131 0.000
N3 0.536 1.444 0.000
O4 0.536 -0.697 1.259
O5 0.536 -0.697 -1.259
H6 -2.033 -1.083 0.000
H7 -1.994 0.454 0.891
H8 -1.994 0.454 -0.891
H9 0.862 1.851 0.863
H10 0.862 1.851 -0.863

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76152.65252.59722.59721.08931.08791.08793.27163.2716
S21.76151.63011.44361.44362.34942.36262.36262.28732.2873
N32.65251.63012.48362.48363.60352.85942.85941.00871.0087
O42.59721.44362.48362.51882.88732.80393.51402.59893.3323
O52.59721.44362.48362.51882.88733.51402.80393.33232.5989
H61.08932.34943.60352.88732.88731.77631.77634.21124.2112
H71.08792.36262.85942.80393.51401.77631.78123.17973.6314
H81.08792.36262.85943.51402.80391.77631.78123.63143.1797
H93.27162.28731.00872.59893.33234.21123.17973.63141.7269
H103.27162.28731.00873.33232.59894.21123.63143.17971.7269

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.835 C1 S2 O4 107.844
C1 S2 O5 107.844 S2 C1 H6 108.695
S2 C1 H7 109.761 S2 C1 H8 109.761
S2 N3 H9 118.259 S2 N3 H10 118.259
N3 S2 O4 107.654 N3 S2 O5 107.654
O4 S2 O5 121.473 H6 C1 H7 109.349
H6 C1 H8 109.349 H7 C1 H8 109.905
H9 N3 H10 117.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability