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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-643.635860
Energy at 298.15K-643.643755
HF Energy-642.583292
Nuclear repulsion energy280.725390
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 MP2/Def2TZVPP
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' 3558 3385 47.69      
2 A' 3219 3063 0.06      
3 A' 3106 2956 0.07      
4 A' 1589 1511 43.19      
5 A' 1471 1399 4.92      
6 A' 1364 1298 20.82      
7 A' 1201 1143 161.42      
8 A' 989 941 36.95      
9 A' 902 858 118.16      
10 A' 763 726 16.51      
11 A' 644 613 219.21      
12 A' 519 493 52.38      
13 A' 493 469 7.43      
14 A' 304 289 4.17      
15 A" 3675 3497 62.86      
16 A" 3230 3073 0.06      
17 A" 1473 1401 2.11      
18 A" 1422 1353 247.47      
19 A" 1093 1040 0.92      
20 A" 971 924 1.31      
21 A" 413 393 0.01      
22 A" 345 328 3.10      
23 A" 250 238 2.38      
24 A" 184 175 32.04      

Unscaled Zero Point Vibrational Energy (zpe) 16587.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15782.5 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 MP2/Def2TZVPP
ABC
0.16051 0.14896 0.14610

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.647 -0.058 0.000
S2 0.113 -0.133 0.000
N3 0.521 1.465 0.000
O4 0.521 -0.690 1.258
O5 0.521 -0.690 -1.258
H6 -1.998 -1.086 0.000
H7 -1.977 0.459 0.895
H8 -1.977 0.459 -0.895
H9 1.022 1.714 0.841
H10 1.022 1.714 -0.841

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76142.65022.58532.58531.08641.08521.08523.31203.3120
S21.76141.64971.43511.43512.31562.34892.34892.22352.2235
N32.65021.64972.49572.49573.58572.83822.83821.00981.0098
O42.58531.43512.49572.51522.84322.77363.49242.49063.2303
O52.58531.43512.49572.51522.84323.49242.77363.23032.4906
H61.08642.31563.58572.84322.84321.78611.78614.20294.2029
H71.08522.34892.83822.77363.49241.78611.79063.25083.6852
H81.08522.34892.83823.49242.77361.78611.79063.68523.2508
H93.31202.22351.00982.49063.23034.20293.25083.68521.6826
H103.31202.22351.00983.23032.49064.20293.68523.25081.6826

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.913 C1 S2 O4 107.523
C1 S2 O5 107.523 S2 C1 H6 106.387
S2 C1 H7 108.887 S2 C1 H8 108.887
S2 N3 H9 111.162 S2 N3 H10 111.162
N3 S2 O4 107.803 N3 S2 O5 107.803
O4 S2 O5 122.409 H6 C1 H7 110.672
H6 C1 H8 110.672 H7 C1 H8 111.188
H9 N3 H10 112.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability