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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-60.159483
Energy at 298.15K-60.167279
HF Energy-59.337983
Nuclear repulsion energy109.643184
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/CEP-121G*
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' 3498 3333 32.57      
2 A' 3226 3074 0.46      
3 A' 3099 2952 1.02      
4 A' 1653 1575 49.78      
5 A' 1491 1421 7.31      
6 A' 1400 1334 14.10      
7 A' 1138 1084 194.67      
8 A' 1019 971 16.60      
9 A' 915 872 88.97      
10 A' 765 729 169.10      
11 A' 721 687 88.10      
12 A' 488 465 48.06      
13 A' 459 437 15.81      
14 A' 288 275 5.05      
15 A" 3616 3445 41.06      
16 A" 3235 3083 0.68      
17 A" 1492 1422 3.46      
18 A" 1349 1285 262.30      
19 A" 1126 1073 10.73      
20 A" 1006 958 0.27      
21 A" 389 370 0.00      
22 A" 325 310 4.64      
23 A" 234 223 2.42      
24 A" 184 176 48.42      

Unscaled Zero Point Vibrational Energy (zpe) 16557.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 15776.3 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/CEP-121G*
ABC
0.15182 0.14228 0.13939

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.689 -0.048 0.000
S2 0.106 -0.139 0.000
N3 0.535 1.513 0.000
O4 0.535 -0.710 1.296
O5 0.535 -0.710 -1.296
H6 -2.053 -1.077 0.000
H7 -2.004 0.479 0.901
H8 -2.004 0.479 -0.901
H9 1.091 1.697 0.838
H10 1.091 1.697 -0.838

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79672.71722.65752.65751.09201.09071.09073.38703.3870
S21.79671.70691.47941.47942.35432.37622.37622.24532.2453
N32.71721.70692.57272.57273.66222.88652.88651.02191.0219
O42.65751.47942.57272.59112.91802.83153.56212.51153.2634
O52.65751.47942.57272.59112.91803.56212.83153.26342.5115
H61.09202.35433.66222.91802.91801.79901.79904.27594.2759
H71.09072.37622.88652.83153.56211.79901.80273.32693.7535
H81.09072.37622.88653.56212.83151.79901.80273.75353.3269
H93.38702.24531.02192.51153.26344.27593.32693.75351.6756
H103.38702.24531.02193.26342.51154.27593.75353.32691.6756

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.679 C1 S2 O4 108.028
C1 S2 O5 108.028 S2 C1 H6 106.613
S2 C1 H7 108.269 S2 C1 H8 108.269
S2 N3 H9 108.095 S2 N3 H10 108.095
N3 S2 O4 107.475 N3 S2 O5 107.475
O4 S2 O5 122.259 H6 C1 H7 111.016
H6 C1 H8 111.016 H7 C1 H8 111.458
H9 N3 H10 110.132
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability