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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31G**
 hartrees
Energy at 0K-644.073545
Energy at 298.15K 
HF Energy-643.789130
Nuclear repulsion energy276.231648
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=FULLultrafine/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 36.17      
2 A' 3228 3228 0.26      
3 A' 3118 3118 0.14      
4 A' 1616 1616 42.42      
5 A' 1493 1493 6.04      
6 A' 1396 1396 11.05      
7 A' 1145 1145 174.66      
8 A' 1015 1015 23.02      
9 A' 901 901 114.40      
10 A' 735 735 21.97      
11 A' 689 689 240.27      
12 A' 492 492 39.65      
13 A' 470 470 19.65      
14 A' 293 293 4.77      
15 A" 3666 3666 45.68      
16 A" 3237 3237 0.52      
17 A" 1493 1493 1.98      
18 A" 1369 1369 218.91      
19 A" 1108 1108 3.42      
20 A" 1002 1002 1.06      
21 A" 395 395 0.00      
22 A" 324 324 3.29      
23 A" 230 230 0.68      
24 A" 165 165 45.36      

Unscaled Zero Point Vibrational Energy (zpe) 16563.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16563.8 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 B2PLYP=FULLultrafine/6-31G**
ABC
0.15478 0.14429 0.14162

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 0.533 1.499 0.000
O4 0.533 -0.703 1.281
O5 0.533 -0.703 -1.281
H6 -2.041 -1.079 0.000
H7 -2.004 0.468 0.896
H8 -2.004 0.468 -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
C11.78622.70012.63542.63541.08821.08691.08693.36543.3654
S21.78621.68881.46461.46462.34672.37172.37172.23602.2360
N32.70011.68882.54782.54783.64262.88072.88071.01471.0147
O42.63541.46462.54782.56302.89972.82033.54202.50373.2487
O52.63541.46462.54782.56302.89973.54202.82033.24872.5037
H61.08822.34673.64262.89972.89971.78791.78794.25574.2557
H71.08692.37172.88072.82033.54201.78791.79153.31323.7381
H81.08692.37172.88073.54202.82031.78791.79153.73813.3132
H93.36542.23601.01472.50373.24874.25573.31323.73811.6721
H103.36542.23601.01473.24872.50374.25573.73813.31321.6721

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.941 C1 S2 O4 107.920
C1 S2 O5 107.920 S2 C1 H6 106.939
S2 C1 H7 108.829 S2 C1 H8 108.829
S2 N3 H9 109.047 S2 N3 H10 109.047
N3 S2 O4 107.581 N3 S2 O5 107.581
O4 S2 O5 122.085 H6 C1 H7 110.564
H6 C1 H8 110.564 H7 C1 H8 110.997
H9 N3 H10 110.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability