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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-639.395615
Energy at 298.15K-639.402923
HF Energy-638.933680
Nuclear repulsion energy263.526566
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 CID/3-21G
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 3281 35.10      
2 A' 3293 3068 0.59      
3 A' 3185 2967 0.02      
4 A' 1695 1579 42.07      
5 A' 1556 1450 13.55      
6 A' 1477 1376 6.65      
7 A' 1094 1019 33.66      
8 A' 946 881 183.24      
9 A' 935 871 34.91      
10 A' 685 638 23.51      
11 A' 643 599 195.01      
12 A' 434 404 19.31      
13 A' 374 349 74.09      
14 A' 269 251 4.83      
15 A" 3651 3401 44.65      
16 A" 3298 3073 0.60      
17 A" 1566 1459 12.98      
18 A" 1232 1148 53.30      
19 A" 1082 1008 10.92      
20 A" 1031 960 0.99      
21 A" 332 309 0.02      
22 A" 263 245 11.59      
23 A" 179 166 2.29      
24 A" 155 145 48.31      

Unscaled Zero Point Vibrational Energy (zpe) 16449.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 15324.0 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 CID/3-21G
ABC
0.13674 0.13314 0.13116

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.541 1.647 0.000
S2 -0.107 -0.133 0.000
N3 1.631 -0.008 0.000
O4 -0.541 -0.798 1.364
O5 -0.541 -0.798 -1.364
H6 -1.623 1.730 0.000
H7 -0.110 2.080 0.896
H8 -0.110 2.080 -0.896
H9 2.016 -0.409 0.852
H10 2.016 -0.409 -0.852

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.83292.73032.80042.80041.08521.08461.08463.38983.3898
S21.83291.74191.57831.57832.40222.38802.38802.30402.3040
N32.73031.74192.68332.68333.68842.86202.86201.01761.0176
O42.80041.57832.68332.72803.06982.94783.68512.63643.4059
O52.80041.57832.68332.72803.06983.68512.94783.40592.6364
H61.08522.40223.68843.06983.06981.79321.79324.30594.3059
H71.08462.38802.86202.94783.68511.79321.79263.27323.7107
H81.08462.38802.86203.68512.94781.79321.79263.71073.2732
H93.38982.30401.01762.63643.40594.30593.27323.71071.7045
H103.38982.30401.01763.40592.63644.30593.71073.27321.7045

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 99.562 C1 S2 O4 110.134
C1 S2 O5 110.134 S2 C1 H6 108.060
S2 C1 H7 107.064 S2 C1 H8 107.064
S2 N3 H9 110.447 S2 N3 H10 110.447
N3 S2 O4 107.736 N3 S2 O5 107.736
O4 S2 O5 119.590 H6 C1 H7 111.470
H6 C1 H8 111.470 H7 C1 H8 111.449
H9 N3 H10 113.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability