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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.136877
HF Energy-0.136877
Nuclear repulsion energy134.672595
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 PM6
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' 2828 3005 137.17      
2 A' 2791 2965 173.19      
3 A' 2678 2845 183.57      
4 A' 1583 1682 46.84      
5 A' 1301 1382 207.90      
6 A' 1201 1276 168.89      
7 A' 1044 1109 538.19      
8 A' 971 1032 325.20      
9 A' 886 941 269.89      
10 A' 816 866 85.79      
11 A' 688 731 277.33      
12 A' 436 464 151.95      
13 A' 424 450 102.68      
14 A' 256 272 8.43      
15 A" 2797 2972 187.19      
16 A" 2680 2848 170.96      
17 A" 1219 1295 776.60      
18 A" 1186 1260 54.41      
19 A" 998 1060 7.38      
20 A" 944 1003 9.05      
21 A" 348 370 30.84      
22 A" 278 296 0.02      
23 A" 212 226 38.27      
24 A" 58i 62i 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 14253.2 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 15142.6 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 PM6
ABC
0.15736 0.14246 0.14210

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.524 1.567 0.000
S2 -0.122 -0.127 0.000
N3 1.600 -0.124 0.000
O4 -0.524 -0.719 1.256
O5 -0.524 -0.719 -1.256
H6 -1.610 1.746 0.000
H7 -0.135 2.105 0.877
H8 -0.135 2.105 -0.877
H9 2.078 -0.475 0.827
H10 2.078 -0.475 -0.827

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.74082.71462.60812.60811.10081.10071.10073.40943.4094
S21.74081.72211.44571.44572.39242.39882.39882.37642.3764
N32.71461.72212.53852.53853.71512.95792.95791.01811.0181
O42.60811.44572.53852.51252.97232.87623.56112.64883.3428
O52.60811.44572.53852.51252.97233.56112.87623.34282.6488
H61.10082.39243.71512.97232.97231.75371.75374.38424.3842
H71.10072.39882.95792.87623.56111.75371.75473.39973.8029
H81.10072.39882.95793.56112.87621.75371.75473.80293.3997
H93.40942.37641.01812.64883.34284.38423.39973.80291.6550
H103.40942.37641.01813.34282.64884.38423.80293.39971.6550

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 103.241 C1 S2 O4 109.521
C1 S2 O5 109.521 S2 C1 H6 112.737
S2 C1 H7 113.246 S2 C1 H8 113.246
S2 N3 H9 117.981 S2 N3 H10 117.981
N3 S2 O4 106.189 N3 S2 O5 106.189
O4 S2 O5 120.674 H6 C1 H7 105.605
H6 C1 H8 105.605 H7 C1 H8 105.704
H9 N3 H10 108.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability