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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-644.371424
Energy at 298.15K-644.378703
HF Energy-644.371424
Nuclear repulsion energy268.517743
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/cc-pVDZ
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' 3317 3323 11.93      
2 A' 3099 3104 0.68      
3 A' 2987 2992 0.94      
4 A' 1522 1524 16.21      
5 A' 1382 1384 4.97      
6 A' 1264 1266 3.40      
7 A' 1034 1035 159.09      
8 A' 928 929 14.88      
9 A' 880 882 46.37      
10 A' 664 666 145.14      
11 A' 597 598 76.99      
12 A' 431 431 31.93      
13 A' 409 409 8.90      
14 A' 265 266 3.90      
15 A" 3418 3424 17.39      
16 A" 3106 3111 0.87      
17 A" 1383 1385 2.29      
18 A" 1244 1246 162.82      
19 A" 1046 1047 18.82      
20 A" 911 913 0.22      
21 A" 344 345 0.10      
22 A" 287 287 2.12      
23 A" 191 192 0.36      
24 A" 149 149 41.16      

Unscaled Zero Point Vibrational Energy (zpe) 15428.7 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15453.4 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/cc-pVDZ
ABC
0.14458 0.13599 0.13505

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.720 -0.023 0.000
S2 0.112 -0.150 0.000
N3 0.539 1.564 0.000
O4 0.539 -0.733 1.319
O5 0.539 -0.733 -1.319
H6 -2.100 -1.061 0.000
H7 -2.028 0.514 0.914
H8 -2.028 0.514 -0.914
H9 1.142 1.683 0.832
H10 1.142 1.683 -0.832

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.83722.76152.71092.71091.10531.10411.10413.43513.4351
S21.83721.76701.50381.50382.39282.42062.42062.26152.2615
N32.76151.76702.64942.64943.72282.92032.92031.03471.0347
O42.71091.50382.64942.63792.96862.88303.62392.53773.2909
O52.71091.50382.64942.63792.96863.62392.88303.29092.5377
H61.10532.39283.72282.96862.96861.82291.82294.32884.3288
H71.10412.42062.92032.88303.62391.82291.82763.38013.8035
H81.10412.42062.92033.62392.88301.82291.82763.80353.3801
H93.43512.26151.03472.53773.29094.32883.38013.80351.6643
H103.43512.26151.03473.29092.53774.32883.80353.38011.6643

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 100.005 C1 S2 O4 108.047
C1 S2 O5 108.047 S2 C1 H6 106.133
S2 C1 H7 108.169 S2 C1 H8 108.169
S2 N3 H9 104.598 S2 N3 H10 104.598
N3 S2 O4 107.923 N3 S2 O5 107.923
O4 S2 O5 122.578 H6 C1 H7 111.200
H6 C1 H8 111.200 H7 C1 H8 111.717
H9 N3 H10 107.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.073      
2 S 0.741      
3 N -0.247      
4 O -0.413      
5 O -0.413      
6 H 0.065      
7 H 0.057      
8 H 0.057      
9 H 0.113      
10 H 0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.429 2.472 0.000 2.855
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.897 4.943 0.000
y 4.943 -37.378 0.000
z 0.000 0.000 -40.508
Traceless
 xyz
x 7.046 4.943 0.000
y 4.943 -1.176 0.000
z 0.000 0.000 -5.870
Polar
3z2-r2-11.741
x2-y25.481
xy4.943
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.699 0.514 0.000
y 0.514 6.345 0.000
z 0.000 0.000 6.407


<r2> (average value of r2) Å2
<r2> 127.058
(<r2>)1/2 11.272