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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-642.467880
Energy at 298.15K-642.476082
HF Energy-642.467880
Nuclear repulsion energy282.294407
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/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' 3782 3420 52.84      
2 A' 3326 3008 2.51      
3 A' 3229 2920 2.13      
4 A' 1796 1624 60.69      
5 A' 1592 1440 6.24      
6 A' 1520 1375 17.38      
7 A' 1251 1131 258.11      
8 A' 1103 998 37.98      
9 A' 988 894 154.84      
10 A' 814 736 23.99      
11 A' 740 669 264.48      
12 A' 555 502 76.42      
13 A' 537 485 25.10      
14 A' 327 296 6.03      
15 A" 3887 3515 62.72      
16 A" 3337 3018 3.43      
17 A" 1592 1440 2.14      
18 A" 1476 1335 345.87      
19 A" 1235 1117 3.71      
20 A" 1089 985 0.35      
21 A" 447 404 0.16      
22 A" 367 332 3.47      
23 A" 249 225 0.50      
24 A" 198 179 42.43      

Unscaled Zero Point Vibrational Energy (zpe) 17717.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 16023.6 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/6-311G*
ABC
0.16375 0.14887 0.14713

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.659 -0.076 0.000
S2 0.107 -0.127 0.000
N3 0.530 1.462 0.000
O4 0.530 -0.684 1.240
O5 0.530 -0.684 -1.240
H6 -2.004 -1.100 0.000
H7 -1.994 0.434 0.890
H8 -1.994 0.434 -0.890
H9 1.023 1.717 0.828
H10 1.023 1.717 -0.828

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76612.67552.58782.58781.08051.07901.07903.33063.3306
S21.76611.64511.42331.42332.32422.34912.34912.21942.2194
N32.67551.64512.47862.47863.60402.86682.86680.99690.9969
O42.58781.42332.47862.47942.85172.78253.48622.48483.2066
O52.58781.42332.47862.47942.85173.48622.78253.20662.4848
H61.08052.32423.60402.85172.85171.77361.77364.21714.2171
H71.07902.34912.86682.78253.48621.77361.77913.27873.7010
H81.07902.34912.86683.48622.78251.77361.77913.70103.2787
H93.33062.21940.99692.48483.20664.21713.27873.70101.6567
H103.33062.21940.99693.20662.48484.21713.70103.27871.6567

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 103.260 C1 S2 O4 107.977
C1 S2 O5 107.977 S2 C1 H6 106.990
S2 C1 H7 108.909 S2 C1 H8 108.909
S2 N3 H9 111.942 S2 N3 H10 111.942
N3 S2 O4 107.535 N3 S2 O5 107.535
O4 S2 O5 121.147 H6 C1 H7 110.428
H6 C1 H8 110.428 H7 C1 H8 111.064
H9 N3 H10 112.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.787      
2 S 1.435      
3 N -0.974      
4 O -0.650      
5 O -0.650      
6 H 0.278      
7 H 0.263      
8 H 0.263      
9 H 0.411      
10 H 0.411      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.037 3.609 0.000 4.145
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.528 6.183 0.000
y 6.183 -36.661 0.000
z 0.000 0.000 -42.243
Traceless
 xyz
x 6.924 6.183 0.000
y 6.183 0.724 0.000
z 0.000 0.000 -7.649
Polar
3z2-r2-15.297
x2-y24.133
xy6.183
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.392 0.261 0.000
y 0.261 5.160 0.000
z 0.000 0.000 5.382


<r2> (average value of r2) Å2
<r2> 118.185
(<r2>)1/2 10.871