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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-644.303683
Energy at 298.15K-644.311532
HF Energy-644.303683
Nuclear repulsion energy277.849095
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 M06-2X/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' 3554 3378 51.26      
2 A' 3212 3053 0.06      
3 A' 3100 2947 0.10      
4 A' 1595 1516 51.22      
5 A' 1467 1395 6.73      
6 A' 1376 1308 20.93      
7 A' 1190 1131 189.25      
8 A' 1004 954 39.66      
9 A' 911 865 122.35      
10 A' 757 720 13.11      
11 A' 693 659 251.29      
12 A' 507 482 48.91      
13 A' 485 461 21.70      
14 A' 297 282 4.92      
15 A" 3674 3491 64.42      
16 A" 3219 3060 0.00      
17 A" 1469 1396 0.11      
18 A" 1414 1344 256.50      
19 A" 1104 1049 0.91      
20 A" 990 941 1.60      
21 A" 404 384 0.07      
22 A" 332 315 3.98      
23 A" 224 213 6.52      
24 A" 199 189 36.97      

Unscaled Zero Point Vibrational Energy (zpe) 16587.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15765.0 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 M06-2X/6-31G**
ABC
0.15728 0.14576 0.14303

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.671 -0.063 0.000
S2 0.107 -0.132 0.000
N3 0.531 1.488 0.000
O4 0.531 -0.697 1.271
O5 0.531 -0.697 -1.271
H6 -2.026 -1.094 0.000
H7 -1.998 0.458 0.899
H8 -1.998 0.458 -0.899
H9 1.059 1.702 0.841
H10 1.059 1.702 -0.841

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77882.69352.62022.62021.09041.08931.08933.35803.3580
S21.77881.67501.45391.45392.33962.36362.36362.23162.2316
N32.69351.67502.52762.52763.63422.87542.87541.01561.0156
O42.62021.45392.52762.54122.88312.80533.52682.49413.2393
O52.62021.45392.52762.54122.88313.52682.80533.23932.4941
H61.09042.33963.63422.88312.88311.79351.79354.24804.2480
H71.08932.36362.87542.80533.52681.79351.79783.30153.7313
H81.08932.36362.87543.52682.80531.79351.79783.73133.3015
H93.35802.23161.01562.49413.23934.24803.30153.73131.6814
H103.35802.23161.01563.23932.49414.24803.73133.30151.6814

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.457 C1 S2 O4 107.876
C1 S2 O5 107.876 S2 C1 H6 106.792
S2 C1 H7 108.598 S2 C1 H8 108.598
S2 N3 H9 109.629 S2 N3 H10 109.629
N3 S2 O4 107.561 N3 S2 O5 107.561
O4 S2 O5 121.842 H6 C1 H7 110.738
H6 C1 H8 110.738 H7 C1 H8 111.226
H9 N3 H10 111.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.540      
2 S 1.190      
3 N -0.760      
4 O -0.551      
5 O -0.551      
6 H 0.196      
7 H 0.186      
8 H 0.186      
9 H 0.323      
10 H 0.323      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.621 3.070 0.000 3.472
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.865 5.690 0.000
y 5.690 -36.453 0.000
z 0.000 0.000 -40.681
Traceless
 xyz
x 6.701 5.690 0.000
y 5.690 -0.180 0.000
z 0.000 0.000 -6.521
Polar
3z2-r2-13.043
x2-y24.588
xy5.690
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.751 0.352 0.000
y 0.352 5.618 0.000
z 0.000 0.000 5.768


<r2> (average value of r2) Å2
<r2> 120.300
(<r2>)1/2 10.968