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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-644.444808
Energy at 298.15K-644.452620
HF Energy-644.444808
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/6-311G**
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' 3565 3410 44.63      
2 A' 3195 3056 0.18      
3 A' 3088 2953 0.21      
4 A' 1606 1536 52.38      
5 A' 1462 1398 8.53      
6 A' 1369 1309 21.70      
7 A' 1175 1124 200.36      
8 A' 1000 956 33.42      
9 A' 893 854 130.93      
10 A' 739 706 18.70      
11 A' 661 632 236.91      
12 A' 507 485 52.38      
13 A' 482 461 12.53      
14 A' 302 289 5.05      
15 A" 3674 3514 53.35      
16 A" 3205 3065 0.39      
17 A" 1456 1392 0.58      
18 A" 1397 1336 275.94      
19 A" 1102 1054 0.83      
20 A" 983 941 1.24      
21 A" 406 388 0.00      
22 A" 336 321 2.04      
23 A" 223 213 0.86      
24 A" 173 165 39.22      

Unscaled Zero Point Vibrational Energy (zpe) 16497.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15779.9 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/6-311G**
ABC
0.15804 0.14597 0.14365

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.671 -0.062 0.000
S2 0.109 -0.134 0.000
N3 0.531 1.484 0.000
O4 0.531 -0.695 1.265
O5 0.531 -0.695 -1.265
H6 -2.027 -1.092 0.000
H7 -1.999 0.457 0.898
H8 -1.999 0.457 -0.898
H9 1.046 1.717 0.839
H10 1.046 1.717 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78162.69102.61732.61731.08961.08821.08823.35503.3550
S21.78161.67281.44691.44692.34102.36652.36652.23872.2387
N32.69101.67282.52012.52013.63072.87462.87461.01211.0121
O42.61731.44692.52012.53062.88132.80393.52262.50343.2427
O52.61731.44692.52012.53062.88133.52262.80393.24272.5034
H61.08962.34103.63072.88132.88131.79101.79104.24774.2477
H71.08822.36652.87462.80393.52261.79101.79683.29623.7258
H81.08822.36652.87463.52262.80391.79101.79683.72583.2962
H93.35502.23871.01212.50343.24274.24773.29623.72581.6789
H103.35502.23871.01213.24272.50344.24773.72583.29621.6789

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.296 C1 S2 O4 107.879
C1 S2 O5 107.879 S2 C1 H6 106.752
S2 C1 H7 108.679 S2 C1 H8 108.679
S2 N3 H9 110.563 S2 N3 H10 110.563
N3 S2 O4 107.545 N3 S2 O5 107.545
O4 S2 O5 121.975 H6 C1 H7 110.645
H6 C1 H8 110.645 H7 C1 H8 111.294
H9 N3 H10 112.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.472      
2 S 1.016      
3 N -0.616      
4 O -0.514      
5 O -0.514      
6 H 0.188      
7 H 0.175      
8 H 0.175      
9 H 0.281      
10 H 0.281      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.811 3.294 0.000 3.759
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.356 5.808 0.000
y 5.808 -36.554 0.000
z 0.000 0.000 -41.320
Traceless
 xyz
x 6.581 5.808 0.000
y 5.808 0.285 0.000
z 0.000 0.000 -6.865
Polar
3z2-r2-13.730
x2-y24.197
xy5.808
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.164 0.289 0.000
y 0.289 5.839 0.000
z 0.000 0.000 6.019


<r2> (average value of r2) Å2
<r2> 120.282
(<r2>)1/2 10.967