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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-634.213674
Energy at 298.15K 
HF Energy-634.213674
Nuclear repulsion energy250.855044
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 LSDA/STO-3G
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' 3509 3142 2.26      
2 A' 3300 2955 44.55      
3 A' 3292 2948 21.01      
4 A' 1773 1588 2.40      
5 A' 1580 1415 6.90      
6 A' 1327 1188 1.73      
7 A' 1054 944 66.50      
8 A' 956 856 21.97      
9 A' 882 789 9.61      
10 A' 601 538 88.66      
11 A' 566 506 41.70      
12 A' 294 263 10.33      
13 A' 264 236 10.93      
14 A' 194 173 5.47      
15 A" 3511 3144 3.35      
16 A" 3498 3132 15.83      
17 A" 1577 1413 6.38      
18 A" 1145 1026 27.13      
19 A" 1011 906 12.01      
20 A" 882 790 2.74      
21 A" 264 237 8.27      
22 A" 181 162 7.11      
23 A" 102 92 37.34      
24 A" 51i 45i 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15854.7 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14197.9 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 LSDA/STO-3G
ABC
0.12264 0.12038 0.11683

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.563 1.734 0.000
S2 -0.157 -0.183 0.000
N3 1.808 0.115 0.000
O4 -0.563 -0.833 1.410
O5 -0.563 -0.833 -1.410
H6 -1.654 1.859 0.000
H7 -0.102 2.147 0.907
H8 -0.102 2.147 -0.907
H9 2.043 -0.554 0.818
H10 2.043 -0.554 -0.818

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.95872.87072.92842.92841.09821.09771.09773.56243.5624
S21.95871.98791.60481.60482.53112.50092.50092.37612.3761
N32.87071.98792.91702.91703.87622.93302.93301.08251.0825
O42.92841.60482.91702.81993.22853.05763.80292.68643.4392
O52.92841.60482.91702.81993.22853.80293.05763.43922.6864
H61.09822.53113.87623.22853.22851.81991.81994.48934.4893
H71.09772.50092.93303.05763.80291.81991.81313.45093.8566
H81.09772.50092.93303.80293.05761.81991.81313.85663.4509
H93.56242.37611.08252.68643.43924.48933.45093.85661.6353
H103.56242.37611.08253.43922.68644.48933.85663.45091.6353

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 93.332 C1 S2 O4 110.130
C1 S2 O5 110.130 S2 C1 H6 108.486
S2 C1 H7 106.383 S2 C1 H8 106.383
S2 N3 H9 96.972 S2 N3 H10 96.972
N3 S2 O4 108.096 N3 S2 O5 108.096
O4 S2 O5 122.940 H6 C1 H7 111.943
H6 C1 H8 111.943 H7 C1 H8 111.345
H9 N3 H10 98.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.343      
2 S 0.750      
3 N -0.403      
4 O -0.311      
5 O -0.311      
6 H 0.106      
7 H 0.114      
8 H 0.114      
9 H 0.142      
10 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.331 0.600 0.000 0.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.288 -5.019 0.000
y -5.019 -32.832 0.000
z 0.000 0.000 -36.619
Traceless
 xyz
x 1.438 -5.019 0.000
y -5.019 2.122 0.000
z 0.000 0.000 -3.560
Polar
3z2-r2-7.119
x2-y2-0.456
xy-5.019
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.983 -0.369 0.000
y -0.369 4.472 0.000
z 0.000 0.000 4.485


<r2> (average value of r2) Å2
<r2> 140.584
(<r2>)1/2 11.857