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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-643.393726
Energy at 298.15K-643.401622
HF Energy-642.495563
Nuclear repulsion energy276.960409
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 CCD/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' 3574 3389 37.41      
2 A' 3222 3054 0.32      
3 A' 3112 2950 0.36      
4 A' 1622 1538 43.40      
5 A' 1483 1406 5.20      
6 A' 1406 1333 10.51      
7 A' 1163 1103 204.34      
8 A' 1018 965 24.66      
9 A' 912 864 113.53      
10 A' 748 709 13.49      
11 A' 729 691 228.41      
12 A' 508 481 60.21      
13 A' 477 452 18.71      
14 A' 298 283 5.23      
15 A" 3684 3493 45.92      
16 A" 3231 3063 0.55      
17 A" 1485 1408 0.74      
18 A" 1381 1309 294.83      
19 A" 1125 1066 4.09      
20 A" 1007 955 0.41      
21 A" 409 388 0.54      
22 A" 339 321 2.89      
23 A" 233 221 4.38      
24 A" 185 175 40.51      

Unscaled Zero Point Vibrational Energy (zpe) 16675.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 15808.0 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 CCD/TZVP
ABC
0.15622 0.14466 0.14196

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.680 -0.059 0.000
S2 0.106 -0.136 0.000
N3 0.535 1.492 0.000
O4 0.535 -0.698 1.275
O5 0.535 -0.698 -1.275
H6 -2.035 -1.088 0.000
H7 -2.002 0.462 0.897
H8 -2.002 0.462 -0.897
H9 1.065 1.704 0.835
H10 1.065 1.704 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78762.70452.63442.63441.08801.08661.08663.36813.3681
S21.78761.68381.45821.45822.34312.36752.36752.23682.2368
N32.70451.68382.53452.53453.64182.88132.88131.01171.0117
O42.63441.45822.53452.55082.89542.81463.53552.49893.2412
O52.63441.45822.53452.55082.89543.53552.81463.24122.4989
H61.08802.34313.64182.89542.89541.79121.79124.25494.2549
H71.08662.36752.88132.81463.53551.79121.79483.30953.7351
H81.08662.36752.88133.53552.81461.79121.79483.73513.3095
H93.36812.23681.01172.49893.24124.25493.30953.73511.6704
H103.36812.23681.01173.24122.49894.25493.73513.30951.6704

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.313 C1 S2 O4 108.079
C1 S2 O5 108.079 S2 C1 H6 106.596
S2 C1 H7 108.437 S2 C1 H8 108.437
S2 N3 H9 109.630 S2 N3 H10 109.630
N3 S2 O4 107.320 N3 S2 O5 107.320
O4 S2 O5 122.001 H6 C1 H7 110.914
H6 C1 H8 110.914 H7 C1 H8 111.364
H9 N3 H10 111.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability