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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-643.193367
Energy at 298.15K-643.201278
HF Energy-642.386728
Nuclear repulsion energy277.898126
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 MP3/6-31G*
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' 3568 3349 44.70      
2 A' 3246 3046 0.07      
3 A' 3141 2948 0.01      
4 A' 1668 1566 54.36      
5 A' 1514 1421 7.35      
6 A' 1436 1348 21.08      
7 A' 1197 1123 206.72      
8 A' 1049 985 31.91      
9 A' 946 888 124.00      
10 A' 777 729 10.18      
11 A' 737 692 266.88      
12 A' 519 487 50.54      
13 A' 495 464 26.96      
14 A' 301 283 5.40      
15 A" 3676 3450 52.72      
16 A" 3255 3055 0.20      
17 A" 1515 1422 1.66      
18 A" 1421 1333 276.84      
19 A" 1156 1085 3.13      
20 A" 1034 971 1.00      
21 A" 412 387 0.05      
22 A" 339 318 4.07      
23 A" 239 224 0.63      
24 A" 171 161 48.91      

Unscaled Zero Point Vibrational Energy (zpe) 16904.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 15866.8 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 MP3/6-31G*
ABC
0.15732 0.14590 0.14315

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.667 -0.063 0.000
S2 0.105 -0.133 0.000
N3 0.531 1.488 0.000
O4 0.531 -0.697 1.271
O5 0.531 -0.697 -1.271
H6 -2.030 -1.092 0.000
H7 -1.999 0.458 0.898
H8 -1.999 0.458 -0.898
H9 1.064 1.703 0.839
H10 1.064 1.703 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77372.69032.61712.61711.09121.08981.08983.35873.3587
S21.77371.67601.45411.45412.34052.36282.36282.23452.2345
N32.69031.67602.52792.52793.63532.87542.87541.01661.0166
O42.61711.45412.52792.54122.88582.80633.52682.49633.2394
O52.61711.45412.52792.54122.88583.52682.80633.23942.4963
H61.09122.34053.63532.88582.88581.79181.79184.25284.2528
H71.08982.36282.87542.80633.52681.79181.79563.30673.7345
H81.08982.36282.87543.52682.80631.79181.79563.73453.3067
H93.35872.23451.01662.49633.23944.25283.30673.73451.6773
H103.35872.23451.01663.23942.49634.25283.73453.30671.6773

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.464 C1 S2 O4 107.939
C1 S2 O5 107.939 S2 C1 H6 107.141
S2 C1 H7 108.850 S2 C1 H8 108.850
S2 N3 H9 109.736 S2 N3 H10 109.736
N3 S2 O4 107.515 N3 S2 O5 107.515
O4 S2 O5 121.807 H6 C1 H7 110.478
H6 C1 H8 110.478 H7 C1 H8 110.937
H9 N3 H10 111.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability