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: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-643.260106
Energy at 298.15K-643.267882
HF Energy-642.384251
Nuclear repulsion energy276.263213
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 CCSD(T)=FULL/6-31G*
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' 3494 3392        
2 A' 3196 3103        
3 A' 3093 3002        
4 A' 1648 1600        
5 A' 1498 1454        
6 A' 1414 1372        
7 A' 1155 1121        
8 A' 1031 1001        
9 A' 932 905        
10 A' 759 737        
11 A' 720 699        
12 A' 499 485        
13 A' 475 461        
14 A' 295 286        
15 A" 3604 3498        
16 A" 3205 3111        
17 A" 1499 1455        
18 A" 1381 1341        
19 A" 1136 1103        
20 A" 1017 987        
21 A" 398 386        
22 A" 327 317        
23 A" 234 227        
24 A" 153 149        

Unscaled Zero Point Vibrational Energy (zpe) 16581.0 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 16095.2 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 CCSD(T)=FULL/6-31G*
ABC
0.15485 0.14462 0.14175

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.672 -0.054 0.000
S2 0.106 -0.136 0.000
N3 0.531 1.498 0.000
O4 0.531 -0.703 1.282
O5 0.531 -0.703 -1.282
H6 -2.042 -1.085 0.000
H7 -2.002 0.470 0.900
H8 -2.002 0.470 -0.900
H9 1.077 1.700 0.839
H10 1.077 1.700 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78022.69532.63032.63031.09461.09311.09313.36783.3678
S21.78021.68801.46481.46482.34872.37122.37122.24002.2400
N32.69531.68802.54712.54713.64582.87812.87811.02131.0213
O42.63031.46482.54712.56362.90012.81773.54342.50423.2516
O52.63031.46482.54712.56362.90013.54342.81773.25162.5042
H61.09462.34873.64582.90012.90011.79731.79734.26514.2651
H71.09312.37122.87812.81773.54341.79731.80073.31633.7443
H81.09312.37122.87813.54342.81771.79731.80073.74433.3163
H93.36782.24001.02132.50423.25164.26513.31633.74431.6781
H103.36782.24001.02133.25162.50424.26513.74433.31631.6781

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.968 C1 S2 O4 107.906
C1 S2 O5 107.906 S2 C1 H6 107.148
S2 C1 H7 108.863 S2 C1 H8 108.863
S2 N3 H9 109.050 S2 N3 H10 109.050
N3 S2 O4 107.573 N3 S2 O5 107.573
O4 S2 O5 122.106 H6 C1 H7 110.481
H6 C1 H8 110.481 H7 C1 H8 110.900
H9 N3 H10 110.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability