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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: wB97X-D/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/CEP-121G
 hartrees
Energy at 0K-60.373321
Energy at 298.15K-60.380248
HF Energy-60.373321
Nuclear repulsion energy 
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 wB97X-D/CEP-121G
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' 3495 3495 25.77      
2 A' 3226 3226 0.03      
3 A' 3066 3066 6.24      
4 A' 1617 1617 34.26      
5 A' 1457 1457 12.92      
6 A' 1378 1378 0.29      
7 A' 1032 1032 19.94      
8 A' 858 858 133.34      
9 A' 786 786 27.69      
10 A' 639 639 44.68      
11 A' 568 568 156.93      
12 A' 346 346 52.26      
13 A' 321 321 22.55      
14 A' 227 227 7.09      
15 A" 3658 3658 37.44      
16 A" 3234 3234 0.00      
17 A" 1460 1460 12.50      
18 A" 1155 1155 28.10      
19 A" 1032 1032 12.85      
20 A" 872 872 41.11      
21 A" 306 306 7.21      
22 A" 259 259 16.67      
23 A" 195 195 30.04      
24 A" 155 155 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 15670.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15670.9 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 wB97X-D/CEP-121G
ABC
0.12823 0.12779 0.11989

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.564 1.688 0.000
S2 -0.099 -0.127 0.000
N3 1.690 -0.084 0.000
O4 -0.564 -0.778 1.446
O5 -0.564 -0.778 -1.446
H6 -1.653 1.711 0.000
H7 -0.139 2.114 0.907
H8 -0.139 2.114 -0.907
H9 2.050 -0.494 0.861
H10 2.050 -0.494 -0.861

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.87422.86732.85952.85951.08931.08851.08853.51233.5123
S21.87421.78991.65291.65292.40672.41792.41792.34402.3440
N32.86731.78992.76682.76683.79432.99942.99941.01901.0190
O42.85951.65292.76682.89293.07792.97243.75292.69383.4979
O52.85951.65292.76682.89293.07793.75292.97243.49792.6938
H61.08932.40673.79433.07793.07791.81071.81074.39484.3948
H71.08852.41792.99942.97243.75291.81071.81463.40493.8361
H81.08852.41792.99943.75292.97241.81071.81463.83613.4049
H93.51232.34401.01902.69383.49794.39483.40493.83611.7211
H103.51232.34401.01903.49792.69384.39483.83613.40491.7211

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.963 C1 S2 O4 108.175
C1 S2 O5 108.175 S2 C1 H6 105.526
S2 C1 H7 106.358 S2 C1 H8 106.358
S2 N3 H9 110.076 S2 N3 H10 110.076
N3 S2 O4 106.893 N3 S2 O5 106.893
O4 S2 O5 122.116 H6 C1 H7 112.493
H6 C1 H8 112.493 H7 C1 H8 112.925
H9 N3 H10 115.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.550      
2 S 0.920      
3 N -0.754      
4 O -0.516      
5 O -0.516      
6 H 0.249      
7 H 0.230      
8 H 0.230      
9 H 0.352      
10 H 0.352      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.922 3.909 0.000 4.881
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.518 -7.762 0.000
y -7.762 -35.932 0.000
z 0.000 0.000 -44.356
Traceless
 xyz
x 6.626 -7.762 0.000
y -7.762 3.006 0.000
z 0.000 0.000 -9.631
Polar
3z2-r2-19.262
x2-y22.413
xy-7.762
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.177 -0.243 0.000
y -0.243 7.047 0.000
z 0.000 0.000 7.715


<r2> (average value of r2) Å2
<r2> 113.685
(<r2>)1/2 10.662