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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B2PLYP=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-640.515580
Energy at 298.15K-640.522559
HF Energy-640.323318
Nuclear repulsion energy260.027326
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=FULL/3-21G
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' 3354 3193 14.05      
2 A' 3246 3090 0.26      
3 A' 3131 2981 0.03      
4 A' 1635 1557 29.39      
5 A' 1521 1448 12.54      
6 A' 1410 1343 5.11      
7 A' 1042 992 34.92      
8 A' 939 894 93.14      
9 A' 898 855 64.84      
10 A' 631 601 67.95      
11 A' 556 529 146.17      
12 A' 408 388 11.37      
13 A' 343 327 47.37      
14 A' 247 236 3.36      
15 A" 3485 3318 18.52      
16 A" 3250 3094 0.36      
17 A" 1529 1455 11.47      
18 A" 1199 1141 56.04      
19 A" 1038 988 18.51      
20 A" 988 941 0.34      
21 A" 299 285 0.15      
22 A" 241 229 11.81      
23 A" 157 149 9.13      
24 A" 143 136 47.81      

Unscaled Zero Point Vibrational Energy (zpe) 15844.0 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 15083.5 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=FULL/3-21G
ABC
0.13268 0.12858 0.12837

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.543 1.673 0.000
S2 -0.123 -0.145 0.000
N3 1.672 0.034 0.000
O4 -0.543 -0.815 1.376
O5 -0.543 -0.815 -1.376
H6 -1.627 1.764 0.000
H7 -0.099 2.092 0.899
H8 -0.099 2.092 -0.899
H9 2.021 -0.432 0.849
H10 2.021 -0.432 -0.849

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.86572.75602.84352.84351.08721.08661.08663.42473.4247
S21.86571.80391.58741.58742.43012.41032.41032.32362.3236
N32.75601.80392.74282.74283.72512.85992.85991.02921.0292
O42.84351.58742.74282.75173.11782.97923.71792.64603.4164
O52.84351.58742.74282.75173.11783.71792.97923.41642.6460
H61.08722.43013.72513.11783.11781.80261.80264.34174.3417
H71.08662.41032.85992.97923.71791.80261.79793.29653.7308
H81.08662.41032.85993.71792.97921.80261.79793.73083.2965
H93.42472.32361.02922.64603.41644.34173.29653.73081.6974
H103.42472.32361.02923.41642.64604.34173.73083.29651.6974

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 97.345 C1 S2 O4 110.605
C1 S2 O5 110.605 S2 C1 H6 107.833
S2 C1 H7 106.443 S2 C1 H8 106.443
S2 N3 H9 107.004 S2 N3 H10 107.004
N3 S2 O4 107.788 N3 S2 O5 107.788
O4 S2 O5 120.167 H6 C1 H7 112.040
H6 C1 H8 112.040 H7 C1 H8 111.641
H9 N3 H10 111.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability