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: B2PLYP=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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-644.073554
Energy at 298.15K-644.081312
HF Energy-643.789138
Nuclear repulsion energy276.232206
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 B2PLYP=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' 3549 3549 36.20      
2 A' 3229 3229 0.26      
3 A' 3119 3119 0.14      
4 A' 1617 1617 42.38      
5 A' 1493 1493 6.06      
6 A' 1397 1397 11.00      
7 A' 1144 1144 174.74      
8 A' 1016 1016 22.69      
9 A' 902 902 114.66      
10 A' 735 735 23.08      
11 A' 690 690 239.42      
12 A' 492 492 39.76      
13 A' 470 470 19.39      
14 A' 293 293 4.74      
15 A" 3666 3666 45.68      
16 A" 3237 3237 0.52      
17 A" 1494 1494 1.97      
18 A" 1368 1368 218.87      
19 A" 1108 1108 3.46      
20 A" 1002 1002 1.04      
21 A" 395 395 0.01      
22 A" 325 325 3.42      
23 A" 232 232 0.63      
24 A" 168 168 45.28      

Unscaled Zero Point Vibrational Energy (zpe) 16570.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16570.4 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 B2PLYP=FULL/6-31G**
ABC
0.15479 0.14429 0.14160

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.677 -0.054 0.000
S2 0.108 -0.136 0.000
N3 0.532 1.499 0.000
O4 0.532 -0.703 1.282
O5 0.532 -0.703 -1.282
H6 -2.041 -1.080 0.000
H7 -2.004 0.467 0.896
H8 -2.004 0.467 -0.896
H9 1.071 1.701 0.836
H10 1.071 1.701 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78612.70032.63522.63521.08821.08691.08693.36573.3657
S21.78611.68881.46461.46462.34662.37162.37162.23602.2360
N32.70031.68882.54782.54783.64282.88102.88101.01471.0147
O42.63521.46462.54782.56312.89932.82013.54182.50373.2487
O52.63521.46462.54782.56312.89933.54182.82013.24872.5037
H61.08822.34663.64282.89932.89931.78791.78794.25584.2558
H71.08692.37162.88102.82013.54181.78791.79163.31353.7383
H81.08692.37162.88103.54182.82011.78791.79163.73833.3135
H93.36572.23601.01472.50373.24874.25583.31353.73831.6721
H103.36572.23601.01473.24872.50374.25583.73833.31351.6721

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.956 C1 S2 O4 107.909
C1 S2 O5 107.909 S2 C1 H6 106.933
S2 C1 H7 108.828 S2 C1 H8 108.828
S2 N3 H9 109.047 S2 N3 H10 109.047
N3 S2 O4 107.583 N3 S2 O5 107.583
O4 S2 O5 122.091 H6 C1 H7 110.565
H6 C1 H8 110.565 H7 C1 H8 111.003
H9 N3 H10 110.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability