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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: HF/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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-642.463143
Energy at 298.15K-642.471336
HF Energy-642.463143
Nuclear repulsion energy284.105852
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/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' 3772 3416 58.66      
2 A' 3307 2995 1.93      
3 A' 3208 2905 1.12      
4 A' 1731 1568 54.51      
5 A' 1573 1424 3.87      
6 A' 1497 1356 18.50      
7 A' 1295 1173 205.95      
8 A' 1078 976 51.42      
9 A' 983 890 132.71      
10 A' 823 746 31.00      
11 A' 692 627 229.82      
12 A' 560 508 74.50      
13 A' 547 496 9.99      
14 A' 326 295 5.27      
15 A" 3887 3519 74.13      
16 A" 3317 3003 3.04      
17 A" 1576 1427 1.99      
18 A" 1522 1378 303.16      
19 A" 1192 1079 0.55      
20 A" 1062 961 0.73      
21 A" 449 407 0.00      
22 A" 368 333 3.21      
23 A" 243 220 3.23      
24 A" 204 185 28.99      

Unscaled Zero Point Vibrational Energy (zpe) 17606.4 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15942.6 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/6-31G(2df,p)
ABC
0.16623 0.15048 0.14896

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.652 -0.079 0.000
S2 0.109 -0.125 0.000
N3 0.527 1.452 0.000
O4 0.527 -0.679 1.228
O5 0.527 -0.679 -1.228
H6 -1.993 -1.106 0.000
H7 -1.991 0.430 0.891
H8 -1.991 0.430 -0.891
H9 1.011 1.710 0.833
H10 1.011 1.710 -0.833

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76142.66312.57192.57191.08221.08071.08073.31423.3142
S21.76141.63211.41071.41072.31982.34792.34792.20782.2078
N32.66311.63212.45992.45993.59122.85982.85980.99730.9973
O42.57191.41072.45992.45692.83582.77203.47282.46893.1920
O52.57191.41072.45992.45692.83583.47282.77203.19202.4689
H61.08222.31983.59122.83582.83581.77581.77584.20094.2009
H71.08072.34792.85982.77203.47281.77581.78143.26393.6907
H81.08072.34792.85983.47282.77201.77581.78143.69073.2639
H93.31422.20780.99732.46893.19204.20093.26393.69071.6661
H103.31422.20780.99733.19202.46894.20093.69073.26391.6661

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 103.333 C1 S2 O4 107.835
C1 S2 O5 107.835 S2 C1 H6 106.894
S2 C1 H7 109.042 S2 C1 H8 109.042
S2 N3 H9 111.938 S2 N3 H10 111.938
N3 S2 O4 107.670 N3 S2 O5 107.670
O4 S2 O5 121.107 H6 C1 H7 110.375
H6 C1 H8 110.375 H7 C1 H8 111.006
H9 N3 H10 113.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.518      
2 S 0.842      
3 N -0.644      
4 O -0.439      
5 O -0.439      
6 H 0.193      
7 H 0.184      
8 H 0.184      
9 H 0.318      
10 H 0.318      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.727 3.292 0.000 3.718
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.035 5.444 0.000
y 5.444 -35.280 0.000
z 0.000 0.000 -40.298
Traceless
 xyz
x 5.754 5.444 0.000
y 5.444 0.886 0.000
z 0.000 0.000 -6.640
Polar
3z2-r2-13.280
x2-y23.245
xy5.444
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.565 0.317 0.000
y 0.317 5.413 0.000
z 0.000 0.000 5.404


<r2> (average value of r2) Å2
<r2> 116.280
(<r2>)1/2 10.783