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)/TZVP

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)/TZVP
 hartrees
Energy at 0K-643.439899
Energy at 298.15K-643.447645
HF Energy-642.492951
Nuclear repulsion energy274.987102
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)/TZVP
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' 3521 3389        
2 A' 3195 3075        
3 A' 3084 2968        
4 A' 1596 1536        
5 A' 1466 1411        
6 A' 1381 1329        
7 A' 1117 1075        
8 A' 1000 963        
9 A' 897 863        
10 A' 733 706        
11 A' 703 677        
12 A' 487 468        
13 A' 455 438        
14 A' 289 278        
15 A" 3632 3496        
16 A" 3203 3083        
17 A" 1468 1413        
18 A" 1336 1286        
19 A" 1101 1059        
20 A" 990 953        
21 A" 393 378        
22 A" 326 314        
23 A" 225 217        
24 A" 169 163        

Unscaled Zero Point Vibrational Energy (zpe) 16384.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15769.6 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)/TZVP
ABC
0.15353 0.14289 0.14004

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.690 -0.055 0.000
S2 0.107 -0.139 0.000
N3 0.536 1.506 0.000
O4 0.536 -0.703 1.288
O5 0.536 -0.703 -1.288
H6 -2.047 -1.084 0.000
H7 -2.007 0.470 0.900
H8 -2.007 0.470 -0.900
H9 1.079 1.702 0.836
H10 1.079 1.702 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79902.71852.65242.65241.08991.08871.08873.38363.3836
S21.79901.69941.47031.47032.35252.37712.37712.24282.2428
N32.71851.69942.55712.55713.65802.89012.89011.01541.0154
O42.65241.47032.55712.57582.91142.82793.55412.50693.2542
O52.65241.47032.55712.57582.91143.55412.82793.25422.5069
H61.08992.35253.65802.91142.91141.79621.79624.26984.2698
H71.08872.37712.89012.82793.55411.79621.79943.32363.7488
H81.08872.37712.89013.55412.82791.79621.79943.74883.3236
H93.38362.24281.01542.50693.25424.26983.32363.74881.6714
H103.38362.24281.01543.25422.50694.26983.74883.32361.6714

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.951 C1 S2 O4 108.026
C1 S2 O5 108.026 S2 C1 H6 106.441
S2 C1 H7 108.290 S2 C1 H8 108.290
S2 N3 H9 108.780 S2 N3 H10 108.780
N3 S2 O4 107.336 N3 S2 O5 107.336
O4 S2 O5 122.314 H6 C1 H7 111.072
H6 C1 H8 111.072 H7 C1 H8 111.466
H9 N3 H10 110.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability