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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-643.676113
Energy at 298.15K-643.683877
HF Energy-642.555057
Nuclear repulsion energy278.358151
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 QCISD(T)/cc-pVTZ
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' 3523 3342        
2 A' 3172 3009        
3 A' 3067 2909        
4 A' 1591 1509        
5 A' 1460 1385        
6 A' 1354 1284        
7 A' 1168 1108        
8 A' 986 935        
9 A' 900 853        
10 A' 738 700        
11 A' 695 660        
12 A' 502 476        
13 A' 479 454        
14 A' 295 280        
15 A" 3629 3443        
16 A" 3183 3020        
17 A" 1462 1386        
18 A" 1389 1317        
19 A" 1102 1045        
20 A" 969 919        
21 A" 395 374        
22 A" 327 310        
23 A" 226 214        
24 A" 151 144        

Unscaled Zero Point Vibrational Energy (zpe) 16380.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 15538.4 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 QCISD(T)/cc-pVTZ
ABC
0.15748 0.14607 0.14397

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.669 -0.052 0.000
S2 0.108 -0.134 0.000
N3 0.528 1.488 0.000
O4 0.528 -0.699 1.267
O5 0.528 -0.699 -1.267
H6 -2.026 -1.081 0.000
H7 -1.991 0.470 0.898
H8 -1.991 0.470 -0.898
H9 1.071 1.683 0.834
H10 1.071 1.683 -0.834

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77872.68342.61772.61771.08951.08771.08773.34803.3480
S21.77871.67651.44931.44932.33442.36162.36162.21902.2190
N32.68341.67652.52772.52773.62322.86212.86211.01331.0133
O42.61771.44932.52772.53362.87692.80183.52172.48063.2214
O52.61771.44932.52772.53362.87693.52172.80183.22142.4806
H61.08952.33443.62322.87692.87691.79281.79284.23364.2336
H71.08772.36162.86212.80183.52171.79281.79683.29383.7209
H81.08772.36162.86213.52172.80181.79281.79683.72093.2938
H93.34802.21901.01332.48063.22144.23363.29383.72091.6672
H103.34802.21901.01333.22142.48064.23363.72093.29381.6672

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.865 C1 S2 O4 107.945
C1 S2 O5 107.945 S2 C1 H6 106.467
S2 C1 H7 108.545 S2 C1 H8 108.545
S2 N3 H9 108.649 S2 N3 H10 108.649
N3 S2 O4 107.709 N3 S2 O5 107.709
O4 S2 O5 121.875 H6 C1 H7 110.863
H6 C1 H8 110.863 H7 C1 H8 111.378
H9 N3 H10 110.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability