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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-643.707014
Energy at 298.15K-643.714910
HF Energy-642.556647
Nuclear repulsion energy279.894570
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/cc-pVTZ
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' 3564 3383 45.25      
2 A' 3222 3059 0.07      
3 A' 3123 2965 0.03      
4 A' 1593 1512 39.95      
5 A' 1481 1406 5.51      
6 A' 1362 1293 21.74      
7 A' 1194 1133 156.97      
8 A' 991 941 33.35      
9 A' 902 856 112.53      
10 A' 760 722 12.60      
11 A' 671 637 222.29      
12 A' 512 486 49.25      
13 A' 487 462 12.18      
14 A' 303 287 4.11      
15 A" 3676 3490 59.61      
16 A" 3233 3069 0.00      
17 A" 1482 1407 0.00      
18 A" 1413 1342 234.03      
19 A" 1092 1037 1.29      
20 A" 975 926 1.22      
21 A" 405 384 0.00      
22 A" 339 322 3.13      
23 A" 250 237 1.65      
24 A" 181 172 34.01      

Unscaled Zero Point Vibrational Energy (zpe) 16604.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15764.7 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/cc-pVTZ
ABC
0.15900 0.14832 0.14553

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.654 -0.054 0.000
S2 0.107 -0.133 0.000
N3 0.525 1.476 0.000
O4 0.525 -0.694 1.264
O5 0.525 -0.694 -1.264
H6 -2.007 -1.078 0.000
H7 -1.976 0.463 0.893
H8 -1.976 0.463 -0.893
H9 1.051 1.688 0.835
H10 1.051 1.688 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76302.66282.59902.59901.08291.08131.08133.32473.3247
S21.76301.66251.44461.44462.31542.34332.34332.21472.2147
N32.66281.66252.51182.51183.59622.84202.84201.00961.0096
O42.59901.44462.51182.52742.85522.78023.49942.47763.2185
O52.59901.44462.51182.52742.85523.49942.78023.21852.4776
H61.08292.31543.59622.85522.85521.78181.78184.20734.2073
H71.08132.34332.84202.78023.49941.78181.78693.26623.6948
H81.08132.34332.84203.49942.78021.78181.78693.69483.2662
H93.32472.21471.00962.47763.21854.20733.26623.69481.6696
H103.32472.21471.00963.21852.47764.20733.69483.26621.6696

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.996 C1 S2 O4 107.833
C1 S2 O5 107.833 S2 C1 H6 106.435
S2 C1 H7 108.561 S2 C1 H8 108.561
S2 N3 H9 109.528 S2 N3 H10 109.528
N3 S2 O4 107.676 N3 S2 O5 107.676
O4 S2 O5 122.036 H6 C1 H7 110.834
H6 C1 H8 110.834 H7 C1 H8 111.436
H9 N3 H10 111.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability