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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-643.695695
Energy at 298.15K-643.688730
HF Energy-642.389174
Nuclear repulsion energy281.352653
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 HF/6-31G*
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' 3761 3544 60.89      
2 A' 3348 3154 1.07      
3 A' 3250 3062 1.20      
4 A' 1771 1669 60.30      
5 A' 1598 1506 5.60      
6 A' 1532 1444 14.40      
7 A' 1260 1187 244.48      
8 A' 1108 1044 37.92      
9 A' 994 936 156.79      
10 A' 822 775 22.95      
11 A' 756 712 269.23      
12 A' 553 521 65.51      
13 A' 536 505 33.87      
14 A' 323 305 5.88      
15 A" 3874 3650 77.24      
16 A" 3359 3165 1.73      
17 A" 1599 1507 1.30      
18 A" 1486 1400 326.41      
19 A" 1221 1151 2.74      
20 A" 1096 1033 0.38      
21 A" 443 417 0.24      
22 A" 364 343 4.29      
23 A" 243 229 1.03      
24 A" 194 183 44.67      

Unscaled Zero Point Vibrational Energy (zpe) 17745.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16719.7 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=FULL/6-31G*
ABC
0.15549 0.14572 0.14252

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.665 -0.054 0.000
S2 0.106 -0.135 0.000
N3 0.530 1.491 0.000
O4 0.530 -0.701 1.281
O5 0.530 -0.701 -1.281
H6 -2.035 -1.080 0.000
H7 -1.995 0.469 0.897
H8 -1.995 0.469 -0.897
H9 1.065 1.705 0.840
H10 1.065 1.705 -0.840

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77312.68352.62212.62211.09091.08941.08943.35453.3545
S21.77311.68011.46271.46272.34032.36322.36322.23882.2388
N32.68351.68012.53852.53853.63112.86712.86711.01871.0187
O42.62211.46272.53852.56122.89142.80893.53332.50463.2517
O52.62211.46272.53852.56122.89143.53332.80893.25172.5046
H61.09092.34033.63112.89142.89141.79051.79054.25134.2513
H71.08942.36322.86712.80893.53331.79051.79383.30073.7291
H81.08942.36322.86713.53332.80891.79051.79383.72913.3007
H93.35452.23881.01872.50463.25174.25133.30073.72911.6791
H103.35452.23881.01873.25172.50464.25133.72913.30071.6791

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 103.246 C1 S2 O4 107.966
C1 S2 O5 107.966 S2 C1 H6 107.214
S2 C1 H7 109.081 S2 C1 H8 109.081
S2 N3 H9 111.581 S2 N3 H10 111.581
N3 S2 O4 107.520 N3 S2 O5 107.520
O4 S2 O5 121.202 H6 C1 H7 110.265
H6 C1 H8 110.265 H7 C1 H8 110.847
H9 N3 H10 112.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability