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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-643.715393
Energy at 298.15K-643.723384
HF Energy-642.558481
Nuclear repulsion energy281.368336
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 MP3=FULL/cc-pVTZ
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' 3618 3374 46.94      
2 A' 3221 3004 0.06      
3 A' 3134 2923 0.02      
4 A' 1625 1515 42.71      
5 A' 1491 1390 5.10      
6 A' 1387 1293 24.83      
7 A' 1232 1149 179.03      
8 A' 1007 939 44.23      
9 A' 922 860 115.26      
10 A' 777 725 19.26      
11 A' 677 632 215.35      
12 A' 528 492 56.57      
13 A' 506 472 16.53      
14 A' 308 287 4.60      
15 A" 3720 3469 58.55      
16 A" 3232 3014 0.19      
17 A" 1493 1393 3.37      
18 A" 1451 1353 272.44      
19 A" 1118 1042 0.91      
20 A" 990 923 1.15      
21 A" 415 387 0.01      
22 A" 347 324 3.22      
23 A" 250 233 1.82      
24 A" 190 177 33.32      

Unscaled Zero Point Vibrational Energy (zpe) 16818.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 15684.8 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 MP3=FULL/cc-pVTZ
ABC
0.16160 0.14892 0.14676

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.654 -0.064 0.000
S2 0.107 -0.130 0.000
N3 0.526 1.470 0.000
O4 0.526 -0.689 1.250
O5 0.526 -0.689 -1.250
H6 -1.999 -1.089 0.000
H7 -1.980 0.450 0.893
H8 -1.980 0.450 -0.893
H9 1.041 1.693 0.834
H10 1.041 1.693 -0.834

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76222.66562.58942.58941.08211.08051.08053.32363.3236
S21.76221.65441.43191.43192.31432.34272.34272.21182.2118
N32.66561.65442.49512.49513.59562.84882.84881.00551.0055
O42.58941.43192.49512.50012.84592.77573.48832.47223.2066
O52.58941.43192.49512.50012.84593.48832.77573.20662.4722
H61.08212.31433.59562.84592.84591.77991.77994.20504.2050
H71.08052.34272.84882.77573.48831.77991.78543.26723.6950
H81.08052.34272.84883.48832.77571.77991.78543.69503.2672
H93.32362.21181.00552.47223.20664.20503.26723.69501.6682
H103.32362.21181.00553.20662.47224.20503.69503.26721.6682

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.512 C1 S2 O4 107.881
C1 S2 O5 107.881 S2 C1 H6 106.453
S2 C1 H7 108.616 S2 C1 H8 108.616
S2 N3 H9 110.113 S2 N3 H10 110.113
N3 S2 O4 107.667 N3 S2 O5 107.667
O4 S2 O5 121.613 H6 C1 H7 110.783
H6 C1 H8 110.783 H7 C1 H8 111.416
H9 N3 H10 112.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability