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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-643.277930
Energy at 298.15K-643.285788
HF Energy-642.406460
Nuclear repulsion energy276.780950
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=FULL/6-31+G**
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' 3580 3363 43.82      
2 A' 3276 3077 0.06      
3 A' 3151 2960 0.17      
4 A' 1630 1530 49.41      
5 A' 1502 1411 6.17      
6 A' 1412 1326 12.05      
7 A' 1160 1089 194.00      
8 A' 1027 965 20.54      
9 A' 905 850 124.26      
10 A' 754 708 4.40      
11 A' 695 653 252.01      
12 A' 501 470 44.00      
13 A' 471 443 16.05      
14 A' 297 279 4.08      
15 A" 3706 3481 63.23      
16 A" 3284 3084 0.00      
17 A" 1505 1413 2.30      
18 A" 1370 1287 296.91      
19 A" 1110 1042 3.17      
20 A" 1013 951 0.79      
21 A" 401 376 0.13      
22 A" 335 315 3.87      
23 A" 254 238 0.75      
24 A" 178 167 42.54      

Unscaled Zero Point Vibrational Energy (zpe) 16757.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 15738.5 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=FULL/6-31+G**
ABC
0.15519 0.14572 0.14202

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.667 -0.058 0.000
S2 0.106 -0.135 0.000
N3 0.530 1.490 0.000
O4 0.530 -0.700 1.285
O5 0.530 -0.700 -1.285
H6 -2.025 -1.084 0.000
H7 -1.991 0.462 0.895
H8 -1.991 0.462 -0.895
H9 1.054 1.718 0.838
H10 1.054 1.718 -0.838

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77502.68802.62502.62501.08621.08501.08503.35583.3558
S21.77501.67901.46621.46622.33322.35732.35732.24332.2433
N32.68801.67902.53882.53883.62692.86632.86631.01431.0143
O42.62501.46622.53882.56922.88592.80363.52992.51383.2598
O52.62501.46622.53882.56922.88593.52992.80363.25982.5138
H61.08622.33323.62692.88592.88591.78671.78674.24664.2466
H71.08502.35732.86632.80363.52991.78671.79043.29453.7222
H81.08502.35732.86633.52992.80361.78671.79043.72223.2945
H93.35582.24331.01432.51383.25984.24663.29453.72221.6764
H103.35582.24331.01433.25982.51384.24663.72223.29451.6764

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.163 C1 S2 O4 107.793
C1 S2 O5 107.793 S2 C1 H6 106.785
S2 C1 H7 108.606 S2 C1 H8 108.606
S2 N3 H9 110.354 S2 N3 H10 110.354
N3 S2 O4 107.457 N3 S2 O5 107.457
O4 S2 O5 122.368 H6 C1 H7 110.752
H6 C1 H8 110.752 H7 C1 H8 111.191
H9 N3 H10 111.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability