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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-643.364660
Energy at 298.15K-643.372439
HF Energy-642.439474
Nuclear repulsion energy274.999509
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/aug-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' 3541 3541 34.36      
2 A' 3217 3217 0.09      
3 A' 3101 3101 0.10      
4 A' 1597 1597 33.62      
5 A' 1448 1448 4.91      
6 A' 1344 1344 12.67      
7 A' 1131 1131 176.43      
8 A' 984 984 25.53      
9 A' 909 909 73.24      
10 A' 749 749 85.47      
11 A' 722 722 118.33      
12 A' 494 494 56.41      
13 A' 465 465 15.66      
14 A' 290 290 5.54      
15 A" 3647 3647 47.44      
16 A" 3226 3226 0.16      
17 A" 1449 1449 1.55      
18 A" 1330 1330 263.51      
19 A" 1124 1124 10.49      
20 A" 969 969 0.72      
21 A" 387 387 0.07      
22 A" 326 326 3.27      
23 A" 216 216 4.06      
24 A" 179 179 36.17      

Unscaled Zero Point Vibrational Energy (zpe) 16422.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16422.7 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/aug-cc-pVDZ
ABC
0.15336 0.14325 0.14055

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.683 -0.051 0.000
S2 0.102 -0.133 0.000
N3 0.535 1.508 0.000
O4 0.535 -0.708 1.287
O5 0.535 -0.708 -1.287
H6 -2.036 -1.091 0.000
H7 -1.997 0.477 0.908
H8 -1.997 0.477 -0.908
H9 1.093 1.678 0.835
H10 1.093 1.678 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78732.71112.64762.64761.09771.09651.09653.37553.3755
S21.78731.69731.47491.47492.34252.36772.36772.22742.2274
N32.71111.69732.56292.56293.65522.88132.88131.01881.0188
O42.64761.47492.56292.57482.90052.82173.55522.49233.2425
O52.64761.47492.56292.57482.90053.55522.82173.24252.4923
H61.09772.34253.65522.90052.90051.81181.81184.26054.2605
H71.09652.36772.88132.82173.55521.81181.81653.31643.7461
H81.09652.36772.88133.55522.82171.81181.81653.74613.3164
H93.37552.22741.01882.49233.24254.26053.31643.74611.6707
H103.37552.22741.01883.24252.49234.26053.74613.31641.6707

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.132 C1 S2 O4 108.126
C1 S2 O5 108.126 S2 C1 H6 106.099
S2 C1 H7 107.973 S2 C1 H8 107.973
S2 N3 H9 107.550 S2 N3 H10 107.550
N3 S2 O4 107.583 N3 S2 O5 107.583
O4 S2 O5 121.593 H6 C1 H7 111.326
H6 C1 H8 111.326 H7 C1 H8 111.857
H9 N3 H10 110.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability