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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

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

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/6-31G**
 hartrees
Energy at 0K-643.253809
Energy at 298.15K-643.261665
HF Energy-642.398591
Nuclear repulsion energy277.318605
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/6-31G**
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' 3593 3357 42.78      
2 A' 3283 3068 0.06      
3 A' 3161 2954 0.02      
4 A' 1635 1528 48.60      
5 A' 1516 1417 5.87      
6 A' 1423 1329 15.27      
7 A' 1184 1107 180.20      
8 A' 1033 965 24.57      
9 A' 921 861 124.64      
10 A' 764 714 7.45      
11 A' 703 657 267.92      
12 A' 506 473 43.39      
13 A' 482 450 20.43      
14 A' 300 280 4.44      
15 A" 3718 3474 52.70      
16 A" 3291 3076 0.21      
17 A" 1516 1416 1.07      
18 A" 1410 1318 240.02      
19 A" 1120 1047 1.76      
20 A" 1018 951 1.12      
21 A" 405 379 0.01      
22 A" 334 312 4.07      
23 A" 245 229 0.68      
24 A" 164 154 46.05      

Unscaled Zero Point Vibrational Energy (zpe) 16862.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 15756.1 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
0.15573 0.14610 0.14276

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 -1.664 -0.053 0.000
S2 0.106 -0.135 0.000
N3 0.529 1.489 0.000
O4 0.529 -0.700 1.281
O5 0.529 -0.700 -1.281
H6 -2.031 -1.075 0.000
H7 -1.991 0.468 0.893
H8 -1.991 0.468 -0.893
H9 1.063 1.698 0.835
H10 1.063 1.698 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77242.68082.62072.62071.08561.08431.08433.34643.3464
S21.77241.67801.46221.46222.33462.35802.35802.22982.2298
N32.68081.67802.53632.53633.62272.86192.86191.01311.0131
O42.62071.46222.53632.56122.88642.80443.52702.49703.2426
O52.62071.46222.53632.56122.88643.52702.80443.24262.4970
H61.08562.33463.62272.88642.88641.78291.78294.23734.2373
H71.08432.35802.86192.80443.52701.78291.78623.29263.7183
H81.08432.35802.86193.52702.80441.78291.78623.71833.2926
H93.34642.22981.01312.49703.24264.23733.29263.71831.6708
H103.34642.22981.01313.24262.49704.23733.71833.29261.6708

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.932 C1 S2 O4 107.850
C1 S2 O5 107.850 S2 C1 H6 107.081
S2 C1 H7 108.872 S2 C1 H8 108.872
S2 N3 H9 109.410 S2 N3 H10 109.410
N3 S2 O4 107.543 N3 S2 O5 107.543
O4 S2 O5 122.280 H6 C1 H7 110.500
H6 C1 H8 110.500 H7 C1 H8 110.909
H9 N3 H10 111.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability