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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-644.072037
Energy at 298.15K-644.079795
HF Energy-644.072037
Nuclear repulsion energy277.331824
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 HSEh1PBE/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' 3557 3395 41.67      
2 A' 3214 3068 0.05      
3 A' 3101 2959 0.02      
4 A' 1598 1525 47.75      
5 A' 1463 1396 7.25      
6 A' 1371 1308 19.67      
7 A' 1165 1112 180.73      
8 A' 1001 955 31.93      
9 A' 899 858 121.07      
10 A' 742 708 9.78      
11 A' 678 647 254.72      
12 A' 498 475 43.29      
13 A' 476 454 17.44      
14 A' 293 280 4.93      
15 A" 3678 3510 53.46      
16 A" 3222 3075 0.15      
17 A" 1465 1398 0.35      
18 A" 1389 1326 242.06      
19 A" 1098 1048 1.55      
20 A" 985 940 1.85      
21 A" 397 379 0.12      
22 A" 327 312 3.11      
23 A" 230 220 0.33      
24 A" 169 161 44.12      

Unscaled Zero Point Vibrational Energy (zpe) 16508.5 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15754.1 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 HSEh1PBE/6-31G**
ABC
0.15638 0.14539 0.14263

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.671 -0.058 0.000
S2 0.107 -0.133 0.000
N3 0.532 1.491 0.000
O4 0.532 -0.699 1.275
O5 0.532 -0.699 -1.275
H6 -2.033 -1.088 0.000
H7 -2.003 0.462 0.898
H8 -2.003 0.462 -0.898
H9 1.063 1.701 0.838
H10 1.063 1.701 -0.838

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77962.69252.62422.62421.09121.09001.09003.35703.3570
S21.77961.67861.45781.45782.34302.36962.36962.23162.2316
N32.69251.67862.53402.53403.63642.87902.87901.01441.0144
O42.62421.45782.53402.54932.88972.81353.53482.49673.2415
O52.62421.45782.53402.54932.88973.53482.81353.24152.4967
H61.09122.34303.63642.88972.88971.79171.79174.24974.2497
H71.09002.36962.87902.81353.53481.79171.79623.30713.7347
H81.09002.36962.87903.53482.81351.79171.79623.73473.3071
H93.35702.23161.01442.49673.24154.24973.30713.73471.6766
H103.35702.23161.01443.24152.49674.24973.73473.30711.6766

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.224 C1 S2 O4 107.893
C1 S2 O5 107.893 S2 C1 H6 106.945
S2 C1 H7 108.952 S2 C1 H8 108.952
S2 N3 H9 109.437 S2 N3 H10 109.437
N3 S2 O4 107.581 N3 S2 O5 107.581
O4 S2 O5 121.939 H6 C1 H7 110.457
H6 C1 H8 110.457 H7 C1 H8 110.969
H9 N3 H10 111.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.572      
2 S 1.168      
3 N -0.744      
4 O -0.531      
5 O -0.531      
6 H 0.199      
7 H 0.190      
8 H 0.190      
9 H 0.315      
10 H 0.315      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.548 3.013 0.000 3.387
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.735 5.603 0.000
y 5.603 -36.291 0.000
z 0.000 0.000 -40.345
Traceless
 xyz
x 6.583 5.603 0.000
y 5.603 -0.251 0.000
z 0.000 0.000 -6.332
Polar
3z2-r2-12.664
x2-y24.556
xy5.603
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.767 0.343 0.000
y 0.343 5.656 0.000
z 0.000 0.000 5.813


<r2> (average value of r2) Å2
<r2> 120.506
(<r2>)1/2 10.978