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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2/aug-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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-643.332448
Energy at 298.15K-643.340125
HF Energy-642.436635
Nuclear repulsion energy273.208284
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/aug-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' 3483 3340 31.81      
2 A' 3218 3086 0.09      
3 A' 3090 2964 0.14      
4 A' 1567 1503 31.79      
5 A' 1440 1381 5.37      
6 A' 1322 1268 11.52      
7 A' 1107 1062 161.94      
8 A' 974 934 18.05      
9 A' 891 854 66.20      
10 A' 740 710 87.92      
11 A' 696 668 123.60      
12 A' 478 458 46.76      
13 A' 446 428 10.74      
14 A' 284 272 4.85      
15 A" 3601 3454 48.45      
16 A" 3226 3094 0.00      
17 A" 1440 1381 1.92      
18 A" 1302 1249 249.03      
19 A" 1099 1054 12.49      
20 A" 958 919 0.69      
21 A" 376 360 0.02      
22 A" 318 305 3.38      
23 A" 216 207 3.70      
24 A" 174 167 36.19      

Unscaled Zero Point Vibrational Energy (zpe) 16223.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 15558.7 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/aug-cc-pVDZ
ABC
0.15039 0.14218 0.13908

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.685 -0.041 0.000
S2 0.103 -0.138 0.000
N3 0.534 1.518 0.000
O4 0.534 -0.715 1.303
O5 0.534 -0.715 -1.303
H6 -2.045 -1.078 0.000
H7 -1.993 0.491 0.909
H8 -1.993 0.491 -0.909
H9 1.101 1.681 0.836
H10 1.101 1.681 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79092.71202.66062.66061.09851.09731.09733.38033.3803
S21.79091.71071.48891.48892.34512.36992.36992.23642.2364
N32.71201.71072.58532.58533.65972.87572.87571.02331.0233
O42.66061.48892.58532.60552.91252.82813.56892.50593.2614
O52.66061.48892.58532.60552.91253.56892.82813.26142.5059
H61.09852.34513.65972.91252.91251.81451.81454.26744.2674
H71.09732.36992.87572.82813.56891.81451.81863.31613.7467
H81.09732.36992.87573.56892.82811.81451.81863.74673.3161
H93.38032.23641.02332.50593.26144.26743.31613.74671.6724
H103.38032.23641.02333.26142.50594.26743.74673.31611.6724

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.494 C1 S2 O4 108.076
C1 S2 O5 108.076 S2 C1 H6 106.016
S2 C1 H7 107.850 S2 C1 H8 107.850
S2 N3 H9 107.075 S2 N3 H10 107.075
N3 S2 O4 107.603 N3 S2 O5 107.603
O4 S2 O5 122.082 H6 C1 H7 111.446
H6 C1 H8 111.446 H7 C1 H8 111.921
H9 N3 H10 109.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability