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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: wB97X-D/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 wB97X-D/6-31G**
 hartrees
Energy at 0K-644.359206
Energy at 298.15K-644.366995
HF Energy-644.359206
Nuclear repulsion energy 
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 wB97X-D/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3571 3571 42.38      
2 A' 3217 3217 0.16      
3 A' 3104 3104 0.07      
4 A' 1604 1604 52.37      
5 A' 1475 1475 7.53      
6 A' 1381 1381 20.73      
7 A' 1186 1186 184.27      
8 A' 1006 1006 34.07      
9 A' 904 904 125.56      
10 A' 746 746 15.78      
11 A' 680 680 254.35      
12 A' 504 504 43.18      
13 A' 483 483 21.31      
14 A' 298 298 5.06      
15 A" 3691 3691 55.24      
16 A" 3224 3224 0.33      
17 A" 1471 1471 0.02      
18 A" 1411 1411 253.68      
19 A" 1105 1105 0.90      
20 A" 993 993 1.56      
21 A" 404 404 0.00      
22 A" 332 332 2.97      
23 A" 222 222 1.40      
24 A" 170 170 43.40      

Unscaled Zero Point Vibrational Energy (zpe) 16590.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16590.1 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 wB97X-D/6-31G**
ABC
0.15691 0.14539 0.14301

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.672 -0.058 0.000
S2 0.108 -0.134 0.000
N3 0.532 1.488 0.000
O4 0.532 -0.699 1.271
O5 0.532 -0.699 -1.271
H6 -2.036 -1.086 0.000
H7 -2.002 0.463 0.898
H8 -2.002 0.463 -0.898
H9 1.057 1.708 0.840
H10 1.057 1.708 -0.840

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78142.69262.62372.62371.09081.08951.08953.35733.3573
S21.78141.67671.45381.45382.34582.36942.36942.23592.2359
N32.69261.67672.52932.52933.63652.87742.87741.01421.0142
O42.62371.45382.52932.54102.89142.81293.53212.50103.2438
O52.62371.45382.52932.54102.89143.53212.81293.24382.5010
H61.09082.34583.63652.89142.89141.79141.79144.25204.2520
H71.08952.36942.87742.81293.53211.79141.79583.30293.7316
H81.08952.36942.87743.53212.81291.79141.79583.73163.3029
H93.35732.23591.01422.50103.24384.25203.30293.73161.6794
H103.35732.23591.01423.24382.50104.25203.73163.30291.6794

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.228 C1 S2 O4 107.955
C1 S2 O5 107.955 S2 C1 H6 107.048
S2 C1 H7 108.841 S2 C1 H8 108.841
S2 N3 H9 109.930 S2 N3 H10 109.930
N3 S2 O4 107.579 N3 S2 O5 107.579
O4 S2 O5 121.832 H6 C1 H7 110.498
H6 C1 H8 110.498 H7 C1 H8 111.002
H9 N3 H10 111.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.552      
2 S 1.175      
3 N -0.750      
4 O -0.538      
5 O -0.538      
6 H 0.195      
7 H 0.186      
8 H 0.186      
9 H 0.319      
10 H 0.319      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.602 3.080 0.000 3.471
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.690 5.663 0.000
y 5.663 -36.176 0.000
z 0.000 0.000 -40.391
Traceless
 xyz
x 6.594 5.663 0.000
y 5.663 -0.136 0.000
z 0.000 0.000 -6.458
Polar
3z2-r2-12.916
x2-y24.487
xy5.663
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.682 0.335 0.000
y 0.335 5.588 0.000
z 0.000 0.000 5.749


<r2> (average value of r2) Å2
<r2> 120.331
(<r2>)1/2 10.970