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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: HF/6-31G**

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/6-31G**
 hartrees
Energy at 0K-642.402185
Energy at 298.15K-642.410355
HF Energy-642.402185
Nuclear repulsion energy281.515707
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/6-31G**
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' 3770 3403 62.59      
2 A' 3328 3004 1.02      
3 A' 3226 2912 0.93      
4 A' 1741 1571 64.12      
5 A' 1581 1427 5.80      
6 A' 1517 1369 16.44      
7 A' 1259 1136 240.05      
8 A' 1099 992 40.56      
9 A' 988 892 159.49      
10 A' 822 742 23.87      
11 A' 724 654 266.58      
12 A' 552 498 68.58      
13 A' 537 485 28.82      
14 A' 324 293 5.85      
15 A" 3891 3512 81.42      
16 A" 3338 3013 1.75      
17 A" 1583 1429 0.83      
18 A" 1483 1339 326.42      
19 A" 1204 1086 1.66      
20 A" 1086 981 0.45      
21 A" 444 400 0.16      
22 A" 365 330 4.08      
23 A" 243 219 1.22      
24 A" 199 180 41.06      

Unscaled Zero Point Vibrational Energy (zpe) 17651.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15932.6 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/6-31G**
ABC
0.16272 0.14855 0.14623

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.659 -0.079 0.000
S2 0.106 -0.126 0.000
N3 0.531 1.464 0.000
O4 0.531 -0.685 1.246
O5 0.531 -0.685 -1.246
H6 -2.005 -1.103 0.000
H7 -1.998 0.432 0.890
H8 -1.998 0.432 -0.890
H9 1.020 1.718 0.834
H10 1.020 1.718 -0.834

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76572.67942.59252.59251.08171.08031.08033.33163.3316
S21.76571.64591.43101.43102.32632.35122.35122.22022.2202
N32.67941.64592.48462.48463.60922.87332.87330.99930.9993
O42.59251.43102.48462.49292.85702.78793.49422.48643.2158
O52.59251.43102.48462.49292.85703.49422.78793.21582.4864
H61.08172.32633.60922.85702.85701.77441.77444.21954.2195
H71.08032.35122.87332.78793.49421.77441.77993.28083.7058
H81.08032.35122.87333.49422.78791.77441.77993.70583.2808
H93.33162.22020.99932.48643.21584.21953.28083.70581.6684
H103.33162.22020.99933.21582.48644.21953.70583.28081.6684

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 103.457 C1 S2 O4 107.927
C1 S2 O5 107.927 S2 C1 H6 107.115
S2 C1 H7 109.028 S2 C1 H8 109.028
S2 N3 H9 111.803 S2 N3 H10 111.803
N3 S2 O4 107.501 N3 S2 O5 107.501
O4 S2 O5 121.155 H6 C1 H7 110.319
H6 C1 H8 110.319 H7 C1 H8 110.936
H9 N3 H10 113.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.555      
2 S 1.546      
3 N -0.848      
4 O -0.672      
5 O -0.672      
6 H 0.185      
7 H 0.174      
8 H 0.174      
9 H 0.334      
10 H 0.334      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.892 3.459 0.000 3.942
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.214 5.945 0.000
y 5.945 -36.264 0.000
z 0.000 0.000 -41.523
Traceless
 xyz
x 6.680 5.945 0.000
y 5.945 0.604 0.000
z 0.000 0.000 -7.284
Polar
3z2-r2-14.568
x2-y24.050
xy5.945
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.161 0.306 0.000
y 0.306 5.083 0.000
z 0.000 0.000 5.248


<r2> (average value of r2) Å2
<r2> 118.312
(<r2>)1/2 10.877