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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-643.525746
Energy at 298.15K-643.533719
HF Energy-642.461988
Nuclear repulsion energy282.029457
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 MP3=FULL/6-31G(2df,p)
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' 3632 3632 51.40      
2 A' 3254 3254 0.03      
3 A' 3147 3147 0.07      
4 A' 1633 1633 46.79      
5 A' 1497 1497 4.46      
6 A' 1402 1402 25.24      
7 A' 1244 1244 169.13      
8 A' 1016 1016 49.70      
9 A' 939 939 104.51      
10 A' 789 789 19.92      
11 A' 678 678 225.02      
12 A' 532 532 55.65      
13 A' 511 511 13.32      
14 A' 309 309 4.65      
15 A" 3741 3741 60.90      
16 A" 3264 3264 0.10      
17 A" 1504 1504 19.11      
18 A" 1472 1472 238.92      
19 A" 1127 1127 0.29      
20 A" 997 997 1.73      
21 A" 419 419 0.06      
22 A" 346 346 3.02      
23 A" 236 236 1.91      
24 A" 187 187 32.61      

Unscaled Zero Point Vibrational Energy (zpe) 16937.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16937.2 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 MP3=FULL/6-31G(2df,p)
ABC
0.16251 0.14963 0.14740

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.650 -0.063 0.000
S2 0.109 -0.131 0.000
N3 0.524 1.464 0.000
O4 0.524 -0.686 1.246
O5 0.524 -0.686 -1.246
H6 -2.005 -1.090 0.000
H7 -1.986 0.452 0.894
H8 -1.986 0.452 -0.894
H9 1.040 1.694 0.835
H10 1.040 1.694 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76052.65702.58192.58191.08671.08521.08523.32013.3201
S21.76051.64841.42601.42602.32212.35112.35112.21262.2126
N32.65701.64842.48562.48563.59502.84982.84981.00841.0084
O42.58191.42602.48562.49292.84842.77793.48912.47023.2040
O52.58191.42602.48562.49292.84843.48912.77793.20402.4702
H61.08672.32213.59502.84842.84841.78301.78304.21034.2103
H71.08522.35112.84982.77793.48911.78301.78793.27133.6997
H81.08522.35112.84983.48912.77791.78301.78793.69973.2713
H93.32012.21261.00842.47023.20404.21033.27133.69971.6702
H103.32012.21261.00843.20402.47024.21033.69973.27131.6702

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.367 C1 S2 O4 107.782
C1 S2 O5 107.782 S2 C1 H6 106.892
S2 C1 H7 109.108 S2 C1 H8 109.108
S2 N3 H9 110.449 S2 N3 H10 110.449
N3 S2 O4 107.674 N3 S2 O5 107.674
O4 S2 O5 121.873 H6 C1 H7 110.354
H6 C1 H8 110.354 H7 C1 H8 110.924
H9 N3 H10 111.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability