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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-644.204390
Energy at 298.15K 
HF Energy-643.863007
Nuclear repulsion energy277.069641
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 B2PLYP=FULLultrafine/6-311G*
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' 3553 3553 33.73      
2 A' 3201 3201 0.72      
3 A' 3098 3098 0.89      
4 A' 1671 1671 49.53      
5 A' 1490 1490 7.83      
6 A' 1399 1399 16.49      
7 A' 1136 1136 194.68      
8 A' 1019 1019 23.02      
9 A' 898 898 123.78      
10 A' 730 730 18.24      
11 A' 682 682 250.68      
12 A' 495 495 46.68      
13 A' 470 470 12.36      
14 A' 297 297 4.79      
15 A" 3660 3660 39.81      
16 A" 3211 3211 1.04      
17 A" 1487 1487 4.08      
18 A" 1360 1360 242.54      
19 A" 1132 1132 4.18      
20 A" 1003 1003 0.79      
21 A" 402 402 0.06      
22 A" 331 331 2.88      
23 A" 229 229 0.58      
24 A" 175 175 43.10      

Unscaled Zero Point Vibrational Energy (zpe) 16565.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16565.0 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 B2PLYP=FULLultrafine/6-311G*
ABC
0.15585 0.14485 0.14243

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.675 -0.056 0.000
S2 0.110 -0.138 0.000
N3 0.531 1.492 0.000
O4 0.531 -0.700 1.275
O5 0.531 -0.700 -1.275
H6 -2.038 -1.081 0.000
H7 -2.002 0.465 0.896
H8 -2.002 0.465 -0.896
H9 1.053 1.722 0.836
H10 1.053 1.722 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78682.69542.62872.62871.08811.08671.08673.36173.3617
S21.78681.68381.45631.45632.34652.37182.37182.24652.2465
N32.69541.68382.53672.53673.63712.87672.87671.01181.0118
O42.62871.45632.53672.55092.89412.81393.53412.51643.2555
O52.62871.45632.53672.55092.89413.53412.81393.25552.5164
H61.08812.34653.63712.89412.89411.78761.78764.25614.2561
H71.08672.37182.87672.81393.53411.78761.79213.30373.7298
H81.08672.37182.87673.53412.81391.78761.79213.72983.3037
H93.36172.24651.01182.51643.25554.25613.30373.72981.6722
H103.36172.24651.01183.25552.51644.25613.72983.30371.6722

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.866 C1 S2 O4 107.867
C1 S2 O5 107.867 S2 C1 H6 106.882
S2 C1 H7 108.806 S2 C1 H8 108.806
S2 N3 H9 110.408 S2 N3 H10 110.408
N3 S2 O4 107.549 N3 S2 O5 107.549
O4 S2 O5 122.284 H6 C1 H7 110.561
H6 C1 H8 110.561 H7 C1 H8 111.100
H9 N3 H10 111.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability