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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-59.331138
Energy at 298.15K-59.339209
HF Energy-59.331138
Nuclear repulsion energy111.391616
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 HF/CEP-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' 3762 3378 50.22      
2 A' 3377 3033 8.06      
3 A' 3269 2936 8.06      
4 A' 1764 1584 54.43      
5 A' 1584 1422 5.17      
6 A' 1503 1350 6.73      
7 A' 1223 1099 258.42      
8 A' 1087 976 31.37      
9 A' 975 875 126.62      
10 A' 806 724 177.60      
11 A' 792 711 91.66      
12 A' 536 481 77.60      
13 A' 518 465 30.71      
14 A' 313 281 5.73      
15 A" 3879 3483 66.44      
16 A" 3387 3042 9.01      
17 A" 1586 1424 2.01      
18 A" 1433 1287 323.65      
19 A" 1216 1092 10.72      
20 A" 1074 965 0.34      
21 A" 428 384 0.50      
22 A" 350 315 4.49      
23 A" 234 210 3.08      
24 A" 193 173 49.02      

Unscaled Zero Point Vibrational Energy (zpe) 17643.4 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15843.7 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 HF/CEP-31G*
ABC
0.15912 0.14515 0.14348

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.682 -0.067 0.000
S2 0.105 -0.129 0.000
N3 0.537 1.483 0.000
O4 0.537 -0.695 1.258
O5 0.537 -0.695 -1.258
H6 -2.029 -1.097 0.000
H7 -2.009 0.451 0.897
H8 -2.009 0.451 -0.897
H9 1.057 1.703 0.832
H10 1.057 1.703 -0.832

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78802.70642.62682.62681.08681.08561.08563.36573.3657
S21.78801.66921.44551.44552.34272.36802.36802.22652.2265
N32.70641.66922.51562.51563.63832.88952.88951.00611.0061
O42.62681.44552.51562.51612.88522.81463.52632.49093.2239
O52.62681.44552.51562.51612.88523.52632.81463.22392.4909
H61.08682.34273.63832.88522.88521.78851.78854.24904.2490
H71.08562.36802.88952.81463.52631.78851.79343.31233.7360
H81.08562.36802.88953.52632.81461.78851.79343.73603.3123
H93.36572.22651.00612.49093.22394.24903.31233.73601.6650
H103.36572.22651.00613.22392.49094.24903.73603.31231.6650

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.991 C1 S2 O4 108.191
C1 S2 O5 108.191 S2 C1 H6 106.599
S2 C1 H7 108.505 S2 C1 H8 108.505
S2 N3 H9 110.186 S2 N3 H10 110.186
N3 S2 O4 107.517 N3 S2 O5 107.517
O4 S2 O5 120.991 H6 C1 H7 110.837
H6 C1 H8 110.837 H7 C1 H8 111.382
H9 N3 H10 111.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.282      
2 S 0.705      
3 N -0.701      
4 O -0.476      
5 O -0.476      
6 H 0.173      
7 H 0.162      
8 H 0.162      
9 H 0.367      
10 H 0.367      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.013 3.426 0.000 3.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.280 6.215 0.000
y 6.215 -36.410 0.000
z 0.000 0.000 -41.366
Traceless
 xyz
x 7.608 6.215 0.000
y 6.215 -0.087 0.000
z 0.000 0.000 -7.521
Polar
3z2-r2-15.042
x2-y25.130
xy6.215
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.425 0.263 0.000
y 0.263 5.266 0.000
z 0.000 0.000 5.520


<r2> (average value of r2) Å2
<r2> 99.717
(<r2>)1/2 9.986