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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-643.488151
Energy at 298.15K-643.496069
HF Energy-642.496166
Nuclear repulsion energy277.546501
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/TZVP
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' 3601 3363 41.37      
2 A' 3240 3025 0.18      
3 A' 3129 2922 0.13      
4 A' 1624 1517 45.39      
5 A' 1484 1386 5.43      
6 A' 1409 1315 12.73      
7 A' 1172 1095 209.97      
8 A' 1021 953 27.07      
9 A' 914 854 118.34      
10 A' 753 703 11.12      
11 A' 727 679 233.72      
12 A' 512 478 62.50      
13 A' 480 448 18.99      
14 A' 299 280 5.32      
15 A" 3709 3463 48.86      
16 A" 3249 3033 0.37      
17 A" 1487 1388 0.55      
18 A" 1391 1299 305.72      
19 A" 1127 1052 3.55      
20 A" 1009 942 0.48      
21 A" 411 384 0.52      
22 A" 341 319 2.94      
23 A" 235 219 4.73      
24 A" 187 175 39.84      

Unscaled Zero Point Vibrational Energy (zpe) 16755.5 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 15644.6 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/TZVP
ABC
0.15705 0.14518 0.14246

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.678 -0.063 0.000
S2 0.106 -0.135 0.000
N3 0.534 1.490 0.000
O4 0.534 -0.695 1.272
O5 0.534 -0.695 -1.272
H6 -2.029 -1.090 0.000
H7 -2.000 0.457 0.896
H8 -2.000 0.457 -0.896
H9 1.060 1.703 0.835
H10 1.060 1.703 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78472.70242.62882.62881.08591.08461.08463.36353.3635
S21.78471.68041.45461.45462.33872.36332.36332.23342.2334
N32.70241.68042.52862.52863.63692.87922.87921.00971.0097
O42.62881.45462.52862.54402.88862.80893.52822.49453.2357
O52.62881.45462.52862.54402.88863.52822.80893.23572.4945
H61.08592.33873.63692.88862.88861.78811.78814.24814.2481
H71.08462.36332.87922.80893.52821.78811.79173.30483.7300
H81.08462.36332.87923.52822.80891.78811.79173.73003.3048
H93.36352.23341.00972.49453.23574.24813.30483.73001.6696
H103.36352.23341.00973.23572.49454.24813.73003.30481.6696

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.457 C1 S2 O4 108.059
C1 S2 O5 108.059 S2 C1 H6 106.563
S2 C1 H7 108.424 S2 C1 H8 108.424
S2 N3 H9 109.718 S2 N3 H10 109.718
N3 S2 O4 107.305 N3 S2 O5 107.305
O4 S2 O5 121.963 H6 C1 H7 110.932
H6 C1 H8 110.932 H7 C1 H8 111.382
H9 N3 H10 111.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability