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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-643.255615
Energy at 298.15K-643.263468
HF Energy-642.398444
Nuclear repulsion energy276.948790
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 QCISD/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' 3595 3384 35.14      
2 A' 3253 3062 0.73      
3 A' 3142 2958 0.40      
4 A' 1647 1550 44.07      
5 A' 1514 1425 5.09      
6 A' 1427 1343 10.41      
7 A' 1160 1092 181.62      
8 A' 1035 975 24.74      
9 A' 930 876 115.43      
10 A' 761 716 16.06      
11 A' 717 675 241.98      
12 A' 505 475 46.02      
13 A' 481 453 25.12      
14 A' 298 281 4.92      
15 A" 3710 3493 44.50      
16 A" 3261 3070 1.12      
17 A" 1513 1424 1.59      
18 A" 1385 1304 228.02      
19 A" 1133 1066 4.18      
20 A" 1023 963 0.56      
21 A" 404 380 0.06      
22 A" 332 312 4.03      
23 A" 237 223 0.86      
24 A" 170 160 46.17      

Unscaled Zero Point Vibrational Energy (zpe) 16815.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 15829.9 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 QCISD/6-31G**
ABC
0.15572 0.14523 0.14225

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.671 -0.056 0.000
S2 0.106 -0.134 0.000
N3 0.532 1.492 0.000
O4 0.532 -0.701 1.279
O5 0.532 -0.701 -1.279
H6 -2.035 -1.081 0.000
H7 -1.999 0.465 0.895
H8 -1.999 0.465 -0.895
H9 1.067 1.699 0.835
H10 1.067 1.699 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77882.69292.62742.62741.08751.08631.08633.35833.3583
S21.77881.68121.46221.46222.34152.36452.36452.23192.2319
N32.69291.68122.53892.53893.63502.87452.87451.01331.0133
O42.62741.46222.53892.55792.89312.81263.53402.49863.2426
O52.62741.46222.53892.55792.89313.53402.81263.24262.4986
H61.08752.34153.63502.89312.89311.78651.78654.24894.2489
H71.08632.36452.87452.81263.53401.78651.78983.30623.7309
H81.08632.36452.87453.53402.81261.78651.78983.73093.3062
H93.35832.23191.01332.49863.24264.24893.30623.73091.6699
H103.35832.23191.01333.24262.49864.24893.73093.30621.6699

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.170 C1 S2 O4 107.922
C1 S2 O5 107.922 S2 C1 H6 107.075
S2 C1 H7 108.821 S2 C1 H8 108.821
S2 N3 H9 109.334 S2 N3 H10 109.334
N3 S2 O4 107.535 N3 S2 O5 107.535
O4 S2 O5 122.006 H6 C1 H7 110.537
H6 C1 H8 110.537 H7 C1 H8 110.940
H9 N3 H10 110.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability