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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-639.223467
Energy at 298.15K-639.231696
HF Energy-639.223467
Nuclear repulsion energy282.599751
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' 3733 3369 77.38      
2 A' 3306 2984 0.80      
3 A' 3229 2915 0.36      
4 A' 1771 1599 94.47      
5 A' 1625 1467 8.78      
6 A' 1575 1422 32.35      
7 A' 1284 1159 255.14      
8 A' 1132 1021 60.77      
9 A' 1028 928 230.81      
10 A' 857 774 75.36      
11 A' 609 549 274.24      
12 A' 547 494 43.12      
13 A' 506 456 155.95      
14 A' 344 311 6.13      
15 A" 3861 3485 93.85      
16 A" 3318 2994 1.71      
17 A" 1630 1471 3.64      
18 A" 1523 1375 310.54      
19 A" 1170 1056 4.12      
20 A" 1103 996 0.14      
21 A" 475 429 0.01      
22 A" 382 345 2.50      
23 A" 251 226 0.00      
24 A" 225 203 7.77      

Unscaled Zero Point Vibrational Energy (zpe) 17740.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 16012.9 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 HF/3-21G*
ABC
0.16238 0.15069 0.14852

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 -1.635 -0.079 0.000
S2 0.113 -0.125 0.000
N3 0.537 1.432 0.000
O4 0.537 -0.689 1.246
O5 0.537 -0.689 -1.246
H6 -2.010 -1.094 0.000
H7 -1.991 0.429 0.884
H8 -1.991 0.429 -0.884
H9 0.821 1.859 0.858
H10 0.821 1.859 -0.858

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.74862.64612.57742.57741.08191.08041.08043.24433.2443
S21.74861.61391.43181.43182.33342.34902.34902.27502.2750
N32.64611.61392.45952.45953.58722.86012.86010.99990.9999
O42.57741.43182.45952.49202.86432.78843.49022.59263.3166
O52.57741.43182.45952.49202.86433.49022.78843.31662.5926
H61.08192.33343.58722.86432.86431.76161.76164.17984.1798
H71.08042.34902.86012.78843.49021.76161.76823.15503.6041
H81.08042.34902.86013.49022.78841.76161.76823.60413.1550
H93.24432.27500.99992.59263.31664.17983.15503.60411.7168
H103.24432.27500.99993.31662.59264.17983.60413.15501.7168

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 103.727 C1 S2 O4 107.856
C1 S2 O5 107.856 S2 C1 H6 108.754
S2 C1 H7 110.007 S2 C1 H8 110.007
S2 N3 H9 119.129 S2 N3 H10 119.129
N3 S2 O4 107.563 N3 S2 O5 107.563
O4 S2 O5 120.978 H6 C1 H7 109.107
H6 C1 H8 109.107 H7 C1 H8 109.832
H9 N3 H10 118.289
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 -0.924      
2 S 1.600      
3 N -0.980      
4 O -0.606      
5 O -0.606      
6 H 0.263      
7 H 0.249      
8 H 0.249      
9 H 0.377      
10 H 0.377      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.255 4.209 0.000 4.775
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.948 5.250 0.000
y 5.250 -33.494 0.000
z 0.000 0.000 -41.305
Traceless
 xyz
x 3.451 5.250 0.000
y 5.250 4.132 0.000
z 0.000 0.000 -7.584
Polar
3z2-r2-15.168
x2-y2-0.454
xy5.250
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.114 0.270 0.000
y 0.270 4.421 0.000
z 0.000 0.000 4.704


<r2> (average value of r2) Å2
<r2> 117.426
(<r2>)1/2 10.836