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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-634.813264
Energy at 298.15K-634.819270
HF Energy-634.582775
Nuclear repulsion energy252.615813
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 MP2=FULL/STO-3G
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' 3566 3170 0.68      
2 A' 3461 3076 21.37      
3 A' 3362 2989 9.14      
4 A' 1862 1655 4.72      
5 A' 1668 1483 2.68      
6 A' 1485 1320 5.55      
7 A' 1131 1006 41.88      
8 A' 1016 903 11.29      
9 A' 722 642 82.96      
10 A' 694 617 44.61      
11 A' 550 489 157.79      
12 A' 298 265 16.52      
13 A' 259 230 7.58      
14 A' 222 198 2.99      
15 A" 3658 3252 13.26      
16 A" 3571 3175 1.00      
17 A" 1673 1487 2.17      
18 A" 1183 1052 1.41      
19 A" 1024 910 24.92      
20 A" 754 670 56.88      
21 A" 289 257 16.62      
22 A" 208 185 7.79      
23 A" 130 116 31.22      
24 A" 70 62 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 16428.3 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 14603.1 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 MP2=FULL/STO-3G
ABC
0.12542 0.12089 0.12089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.547 1.700 0.000
S2 -0.152 -0.163 0.000
N3 1.754 0.123 0.000
O4 -0.547 -0.846 1.417
O5 -0.547 -0.846 -1.417
H6 -1.643 1.826 0.000
H7 -0.104 2.144 0.907
H8 -0.104 2.144 -0.907
H9 2.022 -0.517 0.820
H10 2.022 -0.517 -0.820

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.90412.78992.91362.91361.10341.10281.10283.49053.4905
S21.90411.92781.62141.62142.48512.47922.47922.35012.3501
N32.78991.92782.87052.87053.80032.89172.89171.07341.0734
O42.91361.62142.87052.83303.21643.06543.81262.65733.4213
O52.91361.62142.87052.83303.21643.81263.06543.42132.6573
H61.10342.48513.80033.21643.21641.81481.81484.42594.4259
H71.10282.47922.89173.06543.81261.81481.81413.40683.8183
H81.10282.47922.89173.81263.06541.81481.81413.81833.4068
H93.49052.35011.07342.65733.42134.42593.40683.81831.6392
H103.49052.35011.07343.42132.65734.42593.81833.40681.6392

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 93.447 C1 S2 O4 111.214
C1 S2 O5 111.214 S2 C1 H6 108.486
S2 C1 H7 108.103 S2 C1 H8 108.103
S2 N3 H9 99.102 S2 N3 H10 99.102
N3 S2 O4 107.637 N3 S2 O5 107.637
O4 S2 O5 121.765 H6 C1 H7 110.688
H6 C1 H8 110.688 H7 C1 H8 110.672
H9 N3 H10 99.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability