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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-643.508371
Energy at 298.15K-643.516263
HF Energy-642.460297
Nuclear repulsion energy280.773422
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/6-31G(2df,p)
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' 3586 3370 51.40      
2 A' 3252 3056 0.10      
3 A' 3135 2947 0.09      
4 A' 1606 1509 43.65      
5 A' 1489 1399 4.79      
6 A' 1379 1296 21.96      
7 A' 1211 1138 147.25      
8 A' 1001 941 39.89      
9 A' 922 866 102.83      
10 A' 776 729 14.54      
11 A' 672 631 227.94      
12 A' 518 487 48.05      
13 A' 493 463 10.42      
14 A' 305 286 4.28      
15 A" 3705 3482 62.75      
16 A" 3262 3066 0.00      
17 A" 1492 1403 1.71      
18 A" 1442 1356 212.41      
19 A" 1102 1036 0.31      
20 A" 983 924 2.02      
21 A" 410 385 0.18      
22 A" 339 319 2.83      
23 A" 238 223 1.53      
24 A" 180 169 33.44      

Unscaled Zero Point Vibrational Energy (zpe) 16747.2 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 15740.7 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 MP2=FULL/6-31G(2df,p)
ABC
0.16020 0.14921 0.14640

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.649 -0.053 0.000
S2 0.109 -0.133 0.000
N3 0.523 1.468 0.000
O4 0.523 -0.691 1.259
O5 0.523 -0.691 -1.259
H6 -2.012 -1.079 0.000
H7 -1.982 0.465 0.894
H8 -1.982 0.465 -0.894
H9 1.049 1.689 0.836
H10 1.049 1.689 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76042.65232.59022.59021.08761.08601.08603.31883.3188
S21.76041.65431.43741.43742.32252.35152.35152.21412.2141
N32.65231.65432.49952.49953.59372.84242.84241.01161.0116
O42.59021.43742.49952.51722.85672.78233.49922.47403.2136
O52.59021.43742.49952.51722.85673.49922.78233.21362.4740
H61.08762.32253.59372.85672.85671.78441.78444.21054.2105
H71.08602.35152.84242.78233.49921.78441.78893.26873.6979
H81.08602.35152.84243.49922.78231.78441.78893.69793.2687
H93.31882.21411.01162.47403.21364.21053.26873.69791.6712
H103.31882.21411.01163.21362.47404.21053.69793.26871.6712

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.880 C1 S2 O4 107.763
C1 S2 O5 107.763 S2 C1 H6 106.889
S2 C1 H7 109.106 S2 C1 H8 109.106
S2 N3 H9 109.949 S2 N3 H10 109.949
N3 S2 O4 107.678 N3 S2 O5 107.678
O4 S2 O5 122.232 H6 C1 H7 110.366
H6 C1 H8 110.366 H7 C1 H8 110.905
H9 N3 H10 111.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability