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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-643.278316
Energy at 298.15K-643.286091
HF Energy-642.397243
Nuclear repulsion energy276.219072
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 CCSD(T)/6-31G**
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' 3565 3382        
2 A' 3241 3074        
3 A' 3128 2967        
4 A' 1634 1550        
5 A' 1505 1427        
6 A' 1414 1341        
7 A' 1148 1089        
8 A' 1026 973        
9 A' 924 876        
10 A' 754 715        
11 A' 710 673        
12 A' 497 471        
13 A' 473 448        
14 A' 293 278        
15 A" 3681 3492        
16 A" 3248 3081        
17 A" 1505 1428        
18 A" 1373 1303        
19 A" 1124 1066        
20 A" 1014 961        
21 A" 396 375        
22 A" 325 308        
23 A" 232 220        
24 A" 156 148        

Unscaled Zero Point Vibrational Energy (zpe) 16681.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 15822.8 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 CCSD(T)/6-31G**
ABC
0.15466 0.14455 0.14160

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.674 -0.054 0.000
S2 0.107 -0.136 0.000
N3 0.531 1.499 0.000
O4 0.531 -0.703 1.283
O5 0.531 -0.703 -1.283
H6 -2.040 -1.079 0.000
H7 -2.000 0.469 0.896
H8 -2.000 0.469 -0.896
H9 1.077 1.694 0.834
H10 1.077 1.694 -0.834

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78272.69732.63292.63291.08861.08741.08743.36373.3637
S21.78271.68951.46591.46592.34492.36812.36812.23242.2324
N32.69731.68952.54912.54913.64142.87622.87621.01541.0154
O42.63291.46592.54912.56692.89842.81633.54002.49853.2443
O52.63291.46592.54912.56692.89843.54002.81633.24432.4985
H61.08862.34493.64142.89842.89841.78901.78904.25404.2540
H71.08742.36812.87622.81633.54001.78901.79223.31203.7363
H81.08742.36812.87623.54002.81631.78901.79223.73633.3120
H93.36372.23241.01542.49853.24434.25403.31203.73631.6685
H103.36372.23241.01543.24432.49854.25403.73633.31201.6685

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.906 C1 S2 O4 107.884
C1 S2 O5 107.884 S2 C1 H6 107.006
S2 C1 H7 108.769 S2 C1 H8 108.769
S2 N3 H9 108.664 S2 N3 H10 108.664
N3 S2 O4 107.558 N3 S2 O5 107.558
O4 S2 O5 122.212 H6 C1 H7 110.596
H6 C1 H8 110.596 H7 C1 H8 110.986
H9 N3 H10 110.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability