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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-60.622815
Energy at 298.15K-60.630498
HF Energy-60.622815
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' 3536 3536 28.97      
2 A' 3187 3187 2.97      
3 A' 3082 3082 2.77      
4 A' 1636 1636 49.73      
5 A' 1472 1472 7.28      
6 A' 1376 1376 15.58      
7 A' 1152 1152 194.55      
8 A' 993 993 23.48      
9 A' 886 886 109.99      
10 A' 727 727 39.81      
11 A' 712 712 218.34      
12 A' 487 487 53.43      
13 A' 461 461 15.34      
14 A' 286 286 5.58      
15 A" 3647 3647 35.55      
16 A" 3198 3198 3.40      
17 A" 1468 1468 1.91      
18 A" 1367 1367 279.43      
19 A" 1114 1114 5.28      
20 A" 986 986 0.58      
21 A" 388 388 0.06      
22 A" 325 325 3.46      
23 A" 199 199 5.33      
24 A" 169 169 43.21      

Unscaled Zero Point Vibrational Energy (zpe) 16426.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16426.4 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
0.15393 0.14244 0.14016

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 -1.691 -0.059 0.000
S2 0.108 -0.136 0.000
N3 0.537 1.507 0.000
O4 0.537 -0.705 1.283
O5 0.537 -0.705 -1.283
H6 -2.049 -1.091 0.000
H7 -2.017 0.464 0.901
H8 -2.017 0.464 -0.901
H9 1.076 1.713 0.838
H10 1.076 1.713 -0.838

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.80072.72382.65132.65131.09261.09141.09143.39123.3912
S21.80071.69841.46781.46782.35892.38442.38442.24902.2490
N32.72381.69842.55742.55743.66622.90242.90241.01741.0174
O42.65131.46782.55742.56622.91282.83463.55802.51673.2612
O52.65131.46782.55742.56622.91283.55802.83463.26122.5167
H61.09262.35893.66622.91282.91281.79751.79754.28164.2816
H71.09142.38442.90242.83463.55801.79751.80213.33633.7619
H81.09142.38442.90243.55802.83461.79751.80213.76193.3363
H93.39122.24901.01742.51673.26124.28163.33633.76191.6763
H103.39122.24901.01743.26122.51674.28163.76193.33631.6763

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.197 C1 S2 O4 107.991
C1 S2 O5 107.991 S2 C1 H6 106.664
S2 C1 H7 108.574 S2 C1 H8 108.574
S2 N3 H9 109.230 S2 N3 H10 109.230
N3 S2 O4 107.522 N3 S2 O5 107.522
O4 S2 O5 121.889 H6 C1 H7 110.784
H6 C1 H8 110.784 H7 C1 H8 111.300
H9 N3 H10 110.928
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 -0.608      
2 S 0.830      
3 N -0.746      
4 O -0.445      
5 O -0.445      
6 H 0.232      
7 H 0.220      
8 H 0.220      
9 H 0.371      
10 H 0.371      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.700 3.084 0.000 3.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.147 5.884 0.000
y 5.884 -36.090 0.000
z 0.000 0.000 -40.317
Traceless
 xyz
x 7.056 5.884 0.000
y 5.884 -0.358 0.000
z 0.000 0.000 -6.698
Polar
3z2-r2-13.396
x2-y24.942
xy5.884
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.429 0.267 0.000
y 0.267 6.202 0.000
z 0.000 0.000 6.375


<r2> (average value of r2) Å2
<r2> 101.179
(<r2>)1/2 10.059