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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-642.672232
Energy at 298.15K-642.679290
HF Energy-642.134090
Nuclear repulsion energy258.165387
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/SDD
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' 3466 3345 38.20      
2 A' 3231 3119 0.09      
3 A' 3073 2967 1.69      
4 A' 1621 1565 40.45      
5 A' 1474 1423 12.02      
6 A' 1404 1355 1.21      
7 A' 1058 1022 29.45      
8 A' 902 871 205.04      
9 A' 835 806 80.92      
10 A' 631 609 32.48      
11 A' 536 518 210.86      
12 A' 392 379 44.32      
13 A' 355 342 24.26      
14 A' 240 232 2.77      
15 A" 3623 3497 47.34      
16 A" 3241 3129 0.12      
17 A" 1484 1432 10.33      
18 A" 1156 1116 101.14      
19 A" 1037 1001 8.66      
20 A" 980 946 81.11      
21 A" 317 306 0.91      
22 A" 270 261 8.63      
23 A" 195 189 0.26      
24 A" 170 164 51.65      

Unscaled Zero Point Vibrational Energy (zpe) 15845.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 15296.0 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 MP2/SDD
ABC
0.13227 0.12829 0.12367

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.560 1.685 0.000
S2 -0.108 -0.137 0.000
N3 1.688 -0.078 0.000
O4 -0.560 -0.771 1.403
O5 -0.560 -0.771 -1.403
H6 -1.657 1.720 0.000
H7 -0.126 2.111 0.912
H8 -0.126 2.111 -0.912
H9 2.065 -0.485 0.866
H10 2.065 -0.485 -0.866

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.87802.85732.82912.82911.09791.09631.09633.51413.5141
S21.87801.79681.60481.60482.41872.42672.42672.36422.3642
N32.85731.79682.73932.73933.79792.98612.98611.02791.0279
O42.82911.60482.73932.80643.06232.95613.72272.69453.4812
O52.82911.60482.73932.80643.06233.72272.95613.48122.6945
H61.09792.41873.79793.06233.06231.82501.82504.41174.4117
H71.09632.42672.98612.95613.72271.82501.82443.39743.8341
H81.09632.42672.98613.72272.95611.82501.82443.83413.3974
H93.51412.36421.02792.69453.48124.41173.39743.83411.7312
H103.51412.36421.02793.48122.69454.41173.83413.39741.7312

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.048 C1 S2 O4 108.389
C1 S2 O5 108.389 S2 C1 H6 105.725
S2 C1 H7 106.362 S2 C1 H8 106.362
S2 N3 H9 110.677 S2 N3 H10 110.677
N3 S2 O4 107.145 N3 S2 O5 107.145
O4 S2 O5 121.938 H6 C1 H7 112.556
H6 C1 H8 112.556 H7 C1 H8 112.621
H9 N3 H10 114.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability