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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-636.425132
Energy at 298.15K 
HF Energy-636.425132
Nuclear repulsion energy243.535283
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 BLYP/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' 3413 3158 0.24      
2 A' 3200 2961 19.46      
3 A' 3148 2912 43.87      
4 A' 1783 1650 3.24      
5 A' 1582 1464 2.76      
6 A' 1306 1208 6.18      
7 A' 1025 949 48.46      
8 A' 892 825 18.32      
9 A' 838 775 9.89      
10 A' 530 490 75.56      
11 A' 496 459 40.43      
12 A' 269 248 6.60      
13 A' 236 218 6.51      
14 A' 176 163 4.10      
15 A" 3418 3162 0.00      
16 A" 3332 3083 40.95      
17 A" 1582 1464 2.33      
18 A" 1044 966 16.38      
19 A" 943 872 12.40      
20 A" 839 776 0.58      
21 A" 245 227 5.33      
22 A" 172 159 3.83      
23 A" 84 78 33.65      
24 A" 35i 32i 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 15257.9 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 14116.6 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 BLYP/STO-3G
ABC
0.11579 0.11365 0.10755

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.595 1.795 0.000
S2 -0.158 -0.189 0.000
N3 1.905 0.116 0.000
O4 -0.595 -0.858 1.431
O5 -0.595 -0.858 -1.431
H6 -1.697 1.901 0.000
H7 -0.140 2.218 0.915
H8 -0.140 2.218 -0.915
H9 2.131 -0.577 0.821
H10 2.131 -0.577 -0.821

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C12.03203.01123.01503.01501.10661.10581.10583.70613.7061
S22.03202.08481.63941.63942.59522.57582.57582.46272.4627
N33.01122.08483.04073.04074.01913.07243.07241.09811.0981
O43.01501.63943.04072.86273.29763.15303.89602.80803.5476
O53.01501.63943.04072.86273.29763.89603.15303.54762.8080
H61.10662.59524.01913.29763.29761.83291.83294.63324.6332
H71.10582.57583.07243.15303.89601.83291.82973.60353.9987
H81.10582.57583.07243.89603.15301.83291.82973.99873.6035
H93.70612.46271.09812.80803.54764.63323.60353.99871.6419
H103.70612.46271.09813.54762.80804.63323.99873.60351.6419

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 94.005 C1 S2 O4 109.951
C1 S2 O5 109.951 S2 C1 H6 107.892
S2 C1 H7 106.586 S2 C1 H8 106.586
S2 N3 H9 96.429 S2 N3 H10 96.429
N3 S2 O4 108.876 N3 S2 O5 108.876
O4 S2 O5 121.644 H6 C1 H7 111.887
H6 C1 H8 111.887 H7 C1 H8 111.639
H9 N3 H10 96.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.273      
2 S 0.704      
3 N -0.349      
4 O -0.285      
5 O -0.285      
6 H 0.082      
7 H 0.089      
8 H 0.089      
9 H 0.114      
10 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.153 0.501 0.000 0.524
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.740 -4.761 0.000
y -4.761 -32.951 0.000
z 0.000 0.000 -36.552
Traceless
 xyz
x 1.011 -4.761 0.000
y -4.761 2.195 0.000
z 0.000 0.000 -3.206
Polar
3z2-r2-6.412
x2-y2-0.789
xy-4.761
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.822 -0.553 0.000
y -0.553 5.125 0.000
z 0.000 0.000 4.726


<r2> (average value of r2) Å2
<r2> 148.794
(<r2>)1/2 12.198