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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: HF/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 HF/3-21G
 hartrees
Energy at 0K-638.934713
Energy at 298.15K-638.942097
HF Energy-638.934713
Nuclear repulsion energy265.212715
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 HF/3-21G
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' 3670 3324 64.67      
2 A' 3366 3048 1.57      
3 A' 3259 2952 0.08      
4 A' 1736 1572 43.77      
5 A' 1602 1451 15.62      
6 A' 1536 1391 4.60      
7 A' 1141 1033 33.99      
8 A' 966 875 144.10      
9 A' 905 820 83.40      
10 A' 695 629 4.11      
11 A' 634 575 269.30      
12 A' 430 390 18.93      
13 A' 381 345 83.27      
14 A' 280 254 6.38      
15 A" 3808 3448 84.44      
16 A" 3374 3056 1.30      
17 A" 1612 1460 16.23      
18 A" 1246 1129 37.78      
19 A" 1113 1008 3.01      
20 A" 1027 930 0.67      
21 A" 349 316 0.28      
22 A" 274 248 9.15      
23 A" 179 162 9.60      
24 A" 163 148 27.49      

Unscaled Zero Point Vibrational Energy (zpe) 16873.1 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15280.3 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 HF/3-21G
ABC
0.13870 0.13579 0.13190

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.541 1.634 0.000
S2 -0.097 -0.127 0.000
N3 1.608 -0.042 0.000
O4 -0.541 -0.786 1.364
O5 -0.541 -0.786 -1.364
H6 -1.616 1.705 0.000
H7 -0.122 2.073 0.890
H8 -0.122 2.073 -0.890
H9 2.022 -0.375 0.853
H10 2.022 -0.375 -0.853

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.81692.72502.77832.77831.07771.07681.07683.36643.3664
S21.81691.70611.57861.57862.38032.37352.37352.29712.2971
N32.72501.70612.65112.65113.66652.87352.87351.00511.0051
O42.77831.57862.65112.72853.03662.92773.66452.64503.4133
O52.77831.57862.65112.72853.03663.66452.92773.41332.6450
H61.07772.38033.66653.03663.03661.77741.77744.27644.2764
H71.07682.37352.87352.92773.66451.77741.78013.25433.6916
H81.07682.37352.87353.66452.92771.77741.78013.69163.2543
H93.36642.29711.00512.64503.41334.27643.25433.69161.7060
H103.36642.29711.00513.41332.64504.27643.69163.25431.7060

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.286 C1 S2 O4 109.617
C1 S2 O5 109.617 S2 C1 H6 107.891
S2 C1 H7 107.442 S2 C1 H8 107.442
S2 N3 H9 113.281 S2 N3 H10 113.281
N3 S2 O4 107.562 N3 S2 O5 107.562
O4 S2 O5 119.590 H6 C1 H7 111.174
H6 C1 H8 111.174 H7 C1 H8 111.504
H9 N3 H10 116.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.984      
2 S 1.833      
3 N -1.035      
4 O -0.718      
5 O -0.718      
6 H 0.291      
7 H 0.285      
8 H 0.285      
9 H 0.381      
10 H 0.381      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.064 3.743 0.000 4.837
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.072 -6.628 0.000
y -6.628 -37.208 0.000
z 0.000 0.000 -43.798
Traceless
 xyz
x 7.431 -6.628 0.000
y -6.628 1.226 0.000
z 0.000 0.000 -8.657
Polar
3z2-r2-17.314
x2-y24.136
xy-6.628
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.158 -0.215 0.000
y -0.215 5.015 0.000
z 0.000 0.000 5.570


<r2> (average value of r2) Å2
<r2> 130.013
(<r2>)1/2 11.402