return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-643.200877
Energy at 298.15K-643.208774
HF Energy-642.386212
Nuclear repulsion energy277.536980
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 CCD/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' 3541 3352 39.84      
2 A' 3222 3049 0.19      
3 A' 3117 2951 0.08      
4 A' 1664 1575 52.41      
5 A' 1507 1427 7.02      
6 A' 1431 1354 19.31      
7 A' 1192 1128 201.01      
8 A' 1046 990 30.73      
9 A' 944 893 121.16      
10 A' 774 732 13.53      
11 A' 737 698 261.28      
12 A' 517 489 48.91      
13 A' 493 466 26.74      
14 A' 301 285 5.28      
15 A" 3650 3455 48.27      
16 A" 3231 3058 0.40      
17 A" 1508 1427 1.43      
18 A" 1415 1340 268.05      
19 A" 1153 1091 3.09      
20 A" 1031 976 1.01      
21 A" 411 389 0.07      
22 A" 337 319 4.01      
23 A" 238 225 0.63      
24 A" 170 161 49.10      

Unscaled Zero Point Vibrational Energy (zpe) 16814.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 15915.0 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 CCD/6-31G*
ABC
0.15678 0.14559 0.14288

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.668 -0.060 0.000
S2 0.106 -0.133 0.000
N3 0.531 1.490 0.000
O4 0.531 -0.699 1.273
O5 0.531 -0.699 -1.273
H6 -2.034 -1.090 0.000
H7 -2.001 0.462 0.899
H8 -2.001 0.462 -0.899
H9 1.067 1.704 0.839
H10 1.067 1.704 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77522.69062.62012.62011.09311.09171.09173.36143.3614
S21.77521.67811.45621.45622.34382.36632.36632.23752.2375
N32.69061.67812.53162.53163.63822.87662.87661.01851.0185
O42.62011.45622.53162.54532.89032.81043.53202.50003.2437
O52.62011.45622.53162.54532.89033.53202.81043.24372.5000
H61.09312.34383.63822.89032.89031.79431.79434.25814.2581
H71.09172.36632.87662.81043.53201.79431.79813.31033.7384
H81.09172.36632.87663.53202.81041.79431.79813.73843.3103
H93.36142.23751.01852.50003.24374.25813.31033.73841.6781
H103.36142.23751.01853.24372.50004.25813.73843.31031.6781

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.327 C1 S2 O4 107.947
C1 S2 O5 107.947 S2 C1 H6 107.193
S2 C1 H7 108.914 S2 C1 H8 108.914
S2 N3 H9 109.717 S2 N3 H10 109.717
N3 S2 O4 107.538 N3 S2 O5 107.538
O4 S2 O5 121.849 H6 C1 H7 110.421
H6 C1 H8 110.421 H7 C1 H8 110.880
H9 N3 H10 110.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability