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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-643.243843
Energy at 298.15K-643.251753
HF Energy-642.399664
Nuclear repulsion energy277.858732
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 CCD/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' 3613 3388 39.22      
2 A' 3266 3062 0.46      
3 A' 3153 2957 0.16      
4 A' 1653 1550 47.94      
5 A' 1517 1422 5.23      
6 A' 1435 1345 13.86      
7 A' 1192 1117 196.46      
8 A' 1041 976 28.31      
9 A' 937 879 124.65      
10 A' 773 724 7.88      
11 A' 720 675 257.92      
12 A' 516 484 49.30      
13 A' 493 462 26.03      
14 A' 302 283 4.83      
15 A" 3730 3497 48.44      
16 A" 3274 3070 0.83      
17 A" 1517 1423 0.86      
18 A" 1415 1327 262.68      
19 A" 1141 1070 2.72      
20 A" 1028 964 0.71      
21 A" 411 385 0.11      
22 A" 338 317 4.05      
23 A" 239 224 0.80      
24 A" 172 161 45.75      

Unscaled Zero Point Vibrational Energy (zpe) 16937.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 15880.1 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 CCD/6-31G**
ABC
0.15701 0.14597 0.14311

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.667 -0.060 0.000
S2 0.106 -0.133 0.000
N3 0.531 1.488 0.000
O4 0.531 -0.698 1.273
O5 0.531 -0.698 -1.273
H6 -2.029 -1.085 0.000
H7 -1.997 0.460 0.894
H8 -1.997 0.460 -0.894
H9 1.062 1.700 0.835
H10 1.062 1.700 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77512.68832.61892.61891.08691.08561.08563.35303.3530
S21.77511.67561.45561.45562.33792.36082.36082.22972.2297
N32.68831.67562.52912.52913.62922.87132.87131.01221.0122
O42.61891.45562.52912.54542.88502.80553.52492.49463.2365
O52.61891.45562.52912.54542.88503.52492.80553.23652.4946
H61.08692.33793.62922.88502.88501.78511.78514.24354.2435
H71.08562.36082.87132.80553.52491.78511.78893.30083.7261
H81.08562.36082.87133.52492.80551.78511.78893.72613.3008
H93.35302.22971.01222.49463.23654.24353.30083.72611.6705
H103.35302.22971.01223.23652.49464.24353.72613.30081.6705

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.313 C1 S2 O4 107.906
C1 S2 O5 107.906 S2 C1 H6 107.084
S2 C1 H7 108.834 S2 C1 H8 108.834
S2 N3 H9 109.623 S2 N3 H10 109.623
N3 S2 O4 107.539 N3 S2 O5 107.539
O4 S2 O5 121.929 H6 C1 H7 110.510
H6 C1 H8 110.510 H7 C1 H8 110.959
H9 N3 H10 111.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability