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: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-643.329328
Energy at 298.15K-643.337305
HF Energy-642.465871
Nuclear repulsion energy279.185000
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/6-311G*
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' 3586 3425 36.89      
2 A' 3193 3049 0.38      
3 A' 3089 2950 0.44      
4 A' 1697 1621 55.90      
5 A' 1489 1422 8.00      
6 A' 1420 1356 25.60      
7 A' 1191 1137 216.98      
8 A' 1036 990 33.84      
9 A' 935 893 128.02      
10 A' 772 737 11.28      
11 A' 722 690 264.05      
12 A' 522 499 57.56      
13 A' 495 473 18.76      
14 A' 308 294 5.17      
15 A" 3691 3525 42.90      
16 A" 3204 3061 0.62      
17 A" 1488 1421 1.02      
18 A" 1418 1354 292.50      
19 A" 1163 1110 1.93      
20 A" 1018 972 1.19      
21 A" 419 400 0.00      
22 A" 345 329 3.43      
23 A" 239 228 1.56      
24 A" 192 183 42.61      

Unscaled Zero Point Vibrational Energy (zpe) 16814.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 16059.8 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/6-311G*
ABC
0.15884 0.14688 0.14449

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.664 -0.061 0.000
S2 0.109 -0.135 0.000
N3 0.529 1.479 0.000
O4 0.529 -0.693 1.262
O5 0.529 -0.693 -1.262
H6 -2.028 -1.091 0.000
H7 -1.995 0.460 0.899
H8 -1.995 0.460 -0.899
H9 1.044 1.717 0.837
H10 1.044 1.717 -0.837

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77472.68002.60812.60811.09201.09031.09033.34613.3461
S21.77471.66781.44261.44262.34092.36412.36412.23692.2369
N32.68001.66782.51232.51233.62512.86662.86661.01121.0112
O42.60811.44262.51232.52472.87892.79843.51702.50063.2373
O52.60811.44262.51232.52472.87893.51702.79843.23732.5006
H61.09202.34093.62512.87892.87891.79261.79264.24494.2449
H71.09032.36412.86662.79843.51701.79261.79763.28943.7188
H81.09032.36412.86663.51702.79841.79261.79763.71883.2894
H93.34612.23691.01122.50063.23734.24493.28943.71881.6742
H103.34612.23691.01123.23732.50064.24493.71883.28941.6742

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.202 C1 S2 O4 107.867
C1 S2 O5 107.867 S2 C1 H6 107.066
S2 C1 H7 108.849 S2 C1 H8 108.849
S2 N3 H9 110.834 S2 N3 H10 110.834
N3 S2 O4 107.525 N3 S2 O5 107.525
O4 S2 O5 122.096 H6 C1 H7 110.459
H6 C1 H8 110.459 H7 C1 H8 111.046
H9 N3 H10 111.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability