return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G
 hartrees
Energy at 0K-639.466511
Energy at 298.15K-639.473715
HF Energy-638.931985
Nuclear repulsion energy261.803433
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/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' 3428 3428 23.51      
2 A' 3240 3240 0.23      
3 A' 3133 3133 0.03      
4 A' 1671 1671 38.33      
5 A' 1533 1533 12.51      
6 A' 1444 1444 6.70      
7 A' 1066 1066 29.91      
8 A' 943 943 183.02      
9 A' 919 919 12.13      
10 A' 668 668 55.49      
11 A' 621 621 140.06      
12 A' 424 424 18.39      
13 A' 358 358 67.54      
14 A' 261 261 4.44      
15 A" 3552 3552 28.25      
16 A" 3244 3244 0.24      
17 A" 1543 1543 12.07      
18 A" 1211 1211 47.06      
19 A" 1064 1064 16.40      
20 A" 1006 1006 1.05      
21 A" 317 317 0.01      
22 A" 255 255 15.01      
23 A" 174 174 5.97      
24 A" 161 161 45.52      

Unscaled Zero Point Vibrational Energy (zpe) 16117.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16117.0 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 MP3=FULL/3-21G
ABC
0.13487 0.13110 0.12970

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.542 1.659 0.000
S2 -0.112 -0.136 0.000
N3 1.647 0.010 0.000
O4 -0.542 -0.808 1.371
O5 -0.542 -0.808 -1.371
H6 -1.628 1.747 0.000
H7 -0.104 2.088 0.900
H8 -0.104 2.088 -0.900
H9 2.013 -0.426 0.852
H10 2.013 -0.426 -0.852

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.84572.74092.82242.82241.08941.08901.08903.40643.4064
S21.84571.76521.58591.58592.41682.39872.39872.30822.3082
N32.74091.76522.70892.70893.70702.86242.86241.02481.0248
O42.82241.58592.70892.74113.09582.96623.70582.63493.4079
O52.82241.58592.70892.74113.09583.70582.96623.40792.6349
H61.08942.41683.70703.09583.09581.80271.80274.32494.3249
H71.08902.39872.86242.96623.70581.80271.80043.28683.7244
H81.08902.39872.86243.70582.96621.80271.80043.72443.2868
H93.40642.30821.02482.63493.40794.32493.28683.72441.7042
H103.40642.30821.02483.40792.63494.32493.72443.28681.7042

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 98.738 C1 S2 O4 110.437
C1 S2 O5 110.437 S2 C1 H6 108.067
S2 C1 H7 106.792 S2 C1 H8 106.792
S2 N3 H9 108.725 S2 N3 H10 108.725
N3 S2 O4 107.754 N3 S2 O5 107.754
O4 S2 O5 119.591 H6 C1 H7 111.687
H6 C1 H8 111.687 H7 C1 H8 111.506
H9 N3 H10 112.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability