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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-643.281808
Energy at 298.15K-643.289564
HF Energy-642.401840
Nuclear repulsion energy275.343537
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=FULL/cc-pVDZ
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' 3522 3522 27.59      
2 A' 3220 3220 0.30      
3 A' 3103 3103 0.70      
4 A' 1603 1603 27.96      
5 A' 1457 1457 5.30      
6 A' 1356 1356 11.63      
7 A' 1141 1141 185.30      
8 A' 987 987 27.05      
9 A' 922 922 82.39      
10 A' 760 760 137.78      
11 A' 727 727 88.42      
12 A' 492 492 56.20      
13 A' 469 469 22.42      
14 A' 295 295 4.57      
15 A" 3629 3629 38.65      
16 A" 3229 3229 0.47      
17 A" 1458 1458 1.09      
18 A" 1361 1361 217.21      
19 A" 1122 1122 9.50      
20 A" 970 970 0.61      
21 A" 390 390 0.75      
22 A" 317 317 2.73      
23 A" 223 223 0.59      
24 A" 157 157 45.47      

Unscaled Zero Point Vibrational Energy (zpe) 16455.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16455.4 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=FULL/cc-pVDZ
ABC
0.15308 0.14390 0.14139

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.675 -0.038 0.000
S2 0.107 -0.138 0.000
N3 0.529 1.507 0.000
O4 0.529 -0.710 1.288
O5 0.529 -0.710 -1.288
H6 -2.048 -1.073 0.000
H7 -1.995 0.492 0.908
H8 -1.995 0.492 -0.908
H9 1.103 1.667 0.832
H10 1.103 1.667 -0.832

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78462.69182.63962.63961.10031.09881.09883.36403.3640
S21.78461.69871.47081.47082.34922.37472.37472.22312.2231
N32.69181.69872.56372.56373.64702.86822.86821.02331.0233
O42.63961.47082.56372.57552.90412.82133.55472.48673.2356
O52.63961.47082.56372.57552.90413.55472.82133.23562.4867
H61.10032.34923.64702.90412.90411.81001.81004.25804.2580
H71.09882.37472.86822.82133.55471.81001.81563.31453.7425
H81.09882.37472.86823.55472.82131.81001.81563.74253.3145
H93.36402.22311.02332.48673.23564.25803.31453.74251.6638
H103.36402.22311.02333.23562.48674.25803.74253.31451.6638

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.178 C1 S2 O4 107.967
C1 S2 O5 107.967 S2 C1 H6 106.619
S2 C1 H7 108.537 S2 C1 H8 108.537
S2 N3 H9 106.879 S2 N3 H10 106.879
N3 S2 O4 107.756 N3 S2 O5 107.756
O4 S2 O5 122.221 H6 C1 H7 110.782
H6 C1 H8 110.782 H7 C1 H8 111.412
H9 N3 H10 108.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability