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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-644.477426
Energy at 298.15K-644.485188
HF Energy-644.477426
Nuclear repulsion energy278.825015
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 B1B95/6-311G**
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' 3560 3418 44.85      
2 A' 3203 3075 0.11      
3 A' 3096 2972 0.09      
4 A' 1600 1536 48.71      
5 A' 1453 1395 7.76      
6 A' 1362 1307 21.18      
7 A' 1164 1117 196.33      
8 A' 994 954 32.80      
9 A' 888 853 128.34      
10 A' 738 708 13.16      
11 A' 655 628 235.68      
12 A' 501 481 51.91      
13 A' 476 457 10.82      
14 A' 295 283 4.63      
15 A" 3670 3524 52.59      
16 A" 3212 3084 0.30      
17 A" 1453 1395 0.77      
18 A" 1386 1331 265.16      
19 A" 1091 1048 1.03      
20 A" 974 935 1.38      
21 A" 399 383 0.06      
22 A" 329 316 2.04      
23 A" 229 219 0.13      
24 A" 164 158 39.39      

Unscaled Zero Point Vibrational Energy (zpe) 16444.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15788.1 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 B1B95/6-311G**
ABC
0.15837 0.14667 0.14400

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.666 -0.062 0.000
S2 0.108 -0.134 0.000
N3 0.529 1.482 0.000
O4 0.529 -0.694 1.266
O5 0.529 -0.694 -1.266
H6 -2.020 -1.091 0.000
H7 -1.994 0.455 0.896
H8 -1.994 0.455 -0.896
H9 1.049 1.708 0.837
H10 1.049 1.708 -0.837

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77572.68462.61182.61181.08731.08591.08593.34803.3480
S21.77571.67001.44681.44682.33312.36032.36032.23112.2311
N32.68461.67002.51742.51743.62192.86862.86861.01091.0109
O42.61181.44682.51742.53152.87352.79753.51642.49443.2342
O52.61181.44682.51742.53152.87353.51642.79753.23422.4944
H61.08732.33313.62192.87352.87351.78701.78704.23694.2369
H71.08592.36032.86862.79753.51641.78701.79293.29223.7202
H81.08592.36032.86863.51642.79751.78701.79293.72023.2922
H93.34802.23111.01092.49443.23424.23693.29223.72021.6741
H103.34802.23111.01093.23422.49444.23693.72023.29221.6741

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.314 C1 S2 O4 107.847
C1 S2 O5 107.847 S2 C1 H6 106.672
S2 C1 H7 108.736 S2 C1 H8 108.736
S2 N3 H9 110.221 S2 N3 H10 110.221
N3 S2 O4 107.526 N3 S2 O5 107.526
O4 S2 O5 122.053 H6 C1 H7 110.630
H6 C1 H8 110.630 H7 C1 H8 111.289
H9 N3 H10 111.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.481      
2 S 0.985      
3 N -0.604      
4 O -0.502      
5 O -0.502      
6 H 0.190      
7 H 0.178      
8 H 0.178      
9 H 0.279      
10 H 0.279      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.755 3.221 0.000 3.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.329 5.713 0.000
y 5.713 -36.531 0.000
z 0.000 0.000 -41.151
Traceless
 xyz
x 6.512 5.713 0.000
y 5.713 0.209 0.000
z 0.000 0.000 -6.721
Polar
3z2-r2-13.443
x2-y24.202
xy5.713
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.227 0.303 0.000
y 0.303 5.882 0.000
z 0.000 0.000 6.049


<r2> (average value of r2) Å2
<r2> 119.902
(<r2>)1/2 10.950